1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine

C127H179Cl2FN22O2 — CID 162281456

IUPAC1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine
SMILESCC(C)Cc1cc(C(C)C)n(C)n1.CC(C)c1cc(-c2ccccn2)n[nH]1.CC(C)c1cc(Cl)ccc1Cl.CC(C)c1cc2ccccn2n1.CC(C)c1ccc2ccn(C)c2c1.CC(C)c1cccc2c1ccn2C.CC(C)c1cnccn1.CCCn1nc(C)cc1C(C)C.COCc1ccc(C(C)C)cc1.Cc1c(C(C)C)nnn1C.Cc1cc(=O)n2[nH]c(C(C)C)nc2n1.Cc1ccc(F)cc1C(C)C.Cc1ncncc1C(C)C
InChIInChI=1S/2C12H15N.C11H13N3.C11H20N2.C11H16O.C10H13F.C10H12N2.C10H18N2.C9H10Cl2.C9H12N4O.C8H12N2.C7H13N3.C7H10N2/c1-9(2)11-5-4-10-6-7-13(3)12(10)8-11;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-8(2)10-7-11(14-13-10)9-5-3-4-6-12-9;1-8(2)6-10-7-11(9(3)4)13(5)12-10;1-9(2)11-6-4-10(5-7-11)8-12-3;1-7(2)10-6-9(11)5-4-8(10)3;1-8(2)10-7-9-5-3-4-6-12(9)11-10;1-5-6-12-10(8(2)3)7-9(4)11-12;1-6(2)8-5-7(10)3-4-9(8)11;1-5(2)8-11-9-10-6(3)4-7(14)13(9)12-8;1-6(2)8-4-9-5-10-7(8)3;1-5(2)7-6(3)10(4)9-8-7;1-6(2)7-5-8-3-4-9-7/h2*4-9H,1-3H3;3-8H,1-2H3,(H,13,14);7-9H,6H2,1-5H3;4-7,9H,8H2,1-3H3;4-7H,1-3H3;3-8H,1-2H3;7-8H,5-6H2,1-4H3;3-6H,1-2H3;4-5H,1-3H3,(H,10,11,12);4-6H,1-3H3;5H,1-4H3;3-6H,1-2H3
InChIKeyYVUKTVKIIXQASO-UHFFFAOYSA-N
MW2135.88 g/mol
LogP33.06
Rot. Bonds20

About 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine

1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine (PubChem CID 162281456) has the molecular formula C127H179Cl2FN22O2 and a molecular weight of 2135.88 g/mol. Its IUPAC name is 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine.

Molecular Properties

Compound Name1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine
PubChem CID162281456
Molecular FormulaC127H179Cl2FN22O2
Molecular Weight2135.88 g/mol
Exact Mass2133.39
IUPAC Name1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine
SMILESCC(C)Cc1cc(C(C)C)n(C)n1.CC(C)c1cc(-c2ccccn2)n[nH]1.CC(C)c1cc(Cl)ccc1Cl.CC(C)c1cc2ccccn2n1.CC(C)c1ccc2ccn(C)c2c1.CC(C)c1cccc2c1ccn2C.CC(C)c1cnccn1.CCCn1nc(C)cc1C(C)C.COCc1ccc(C(C)C)cc1.Cc1c(C(C)C)nnn1C.Cc1cc(=O)n2[nH]c(C(C)C)nc2n1.Cc1ccc(F)cc1C(C)C.Cc1ncncc1C(C)C
InChIInChI=1S/2C12H15N.C11H13N3.C11H20N2.C11H16O.C10H13F.C10H12N2.C10H18N2.C9H10Cl2.C9H12N4O.C8H12N2.C7H13N3.C7H10N2/c1-9(2)11-5-4-10-6-7-13(3)12(10)8-11;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-8(2)10-7-11(14-13-10)9-5-3-4-6-12-9;1-8(2)6-10-7-11(9(3)4)13(5)12-10;1-9(2)11-6-4-10(5-7-11)8-12-3;1-7(2)10-6-9(11)5-4-8(10)3;1-8(2)10-7-9-5-3-4-6-12(9)11-10;1-5-6-12-10(8(2)3)7-9(4)11-12;1-6(2)8-5-7(10)3-4-9(8)11;1-5(2)8-11-9-10-6(3)4-7(14)13(9)12-8;1-6(2)8-4-9-5-10-7(8)3;1-5(2)7-6(3)10(4)9-8-7;1-6(2)7-5-8-3-4-9-7/h2*4-9H,1-3H3;3-8H,1-2H3,(H,13,14);7-9H,6H2,1-5H3;4-7,9H,8H2,1-3H3;4-7H,1-3H3;3-8H,1-2H3;7-8H,5-6H2,1-4H3;3-6H,1-2H3;4-5H,1-3H3,(H,10,11,12);4-6H,1-3H3;5H,1-4H3;3-6H,1-2H3
InChIKeyYVUKTVKIIXQASO-UHFFFAOYSA-N
XLogP33.06
TPSA258.92 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms154
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002135.88
LogP ≤ 533.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Analyze 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine?
The IUPAC name of 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine (CID 162281456) is 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine.
What is the SMILES notation for 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine?
The canonical SMILES for 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine is CC(C)Cc1cc(C(C)C)n(C)n1.CC(C)c1cc(-c2ccccn2)n[nH]1.CC(C)c1cc(Cl)ccc1Cl.CC(C)c1cc2ccccn2n1.CC(C)c1ccc2ccn(C)c2c1.CC(C)c1cccc2c1ccn2C.CC(C)c1cnccn1.CCCn1nc(C)cc1C(C)C.COCc1ccc(C(C)C)cc1.Cc1c(C(C)C)nnn1C.Cc1cc(=O)n2[nH]c(C(C)C)nc2n1.Cc1ccc(F)cc1C(C)C.Cc1ncncc1C(C)C.
What is the InChIKey of 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine?
The InChIKey is YVUKTVKIIXQASO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15N.C11H13N3.C11H20N2.C11H16O.C10H13F.C10H12N2.C10H18N2.C9H10Cl2.C9H12N4O.C8H12N2.C7H13N3.C7H10N2/c1-9(2)11-5-4-10-6-7-13(3)12(10)8-11;1-9(2)10-5-4-6-12-11(10)7-8-13(12)3;1-8(2)10-7-11(14-13-10)9-5-3-4-6-12-9;1-8(2)6-10-7-11(9(3)4)13(5)12-10;1-9(2)11-6-4-10(5-7-11)8-12-3;1-7(2)10-6-9(11)5-4-8(10)3;1-8(2)10-7-9-5-3-4-6-12(9)11-10;1-5-6-12-10(8(2)3)7-9(4)11-12;1-6(2)8-5-7(10)3-4-9(8)11;1-5(2)8-11-9-10-6(3)4-7(14)13(9)12-8;1-6(2)8-4-9-5-10-7(8)3;1-5(2)7-6(3)10(4)9-8-7;1-6(2)7-5-8-3-4-9-7/h2*4-9H,1-3H3;3-8H,1-2H3,(H,13,14);7-9H,6H2,1-5H3;4-7,9H,8H2,1-3H3;4-7H,1-3H3;3-8H,1-2H3;7-8H,5-6H2,1-4H3;3-6H,1-2H3;4-5H,1-3H3,(H,10,11,12);4-6H,1-3H3;5H,1-4H3;3-6H,1-2H3.
What are the key properties of 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine?
1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine has a molecular weight of 2135.88 g/mol, XLogP of 33.06, 20 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dichloro-2-propan-2-ylbenzene;1,5-dimethyl-4-propan-2-yltriazole;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-(methoxymethyl)-4-propan-2-ylbenzene;1-methyl-3-(2-methylpropyl)-5-propan-2-ylpyrazole;1-methyl-4-propan-2-ylindole;1-methyl-6-propan-2-ylindole;3-methyl-5-propan-2-yl-1-propylpyrazole;4-methyl-5-propan-2-ylpyrimidine;5-methyl-2-propan-2-yl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one;2-propan-2-ylpyrazine;2-propan-2-ylpyrazolo[1,5-a]pyridine;2-(5-propan-2-yl-1H-pyrazol-3-yl)pyridine is sourced from PubChem (CID 162281456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).