1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole

C52H72N8 — CID 161314845

IUPAC1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole
SMILESCc1c(C(C)C)cnn1-c1ccccc1.Cc1ccc(-c2[nH]ncc2C(C)C)cc1.Cc1ccccc1-n1ncc(C(C)C)c1C.Cc1nn(C(C)(C)C)c(C)c1C(C)C
InChIInChI=1S/C14H18N2.2C13H16N2.C12H22N2/c1-10(2)13-9-15-16(12(13)4)14-8-6-5-7-11(14)3;1-9(2)12-8-14-15-13(12)11-6-4-10(3)5-7-11;1-10(2)13-9-14-15(11(13)3)12-7-5-4-6-8-12;1-8(2)11-9(3)13-14(10(11)4)12(5,6)7/h5-10H,1-4H3;4-9H,1-3H3,(H,14,15);4-10H,1-3H3;8H,1-7H3
InChIKeyVJJBRWKBNDJJNJ-UHFFFAOYSA-N
MW809.20 g/mol
LogP13.80
Rot. Bonds7

About 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole

1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole (PubChem CID 161314845) has the molecular formula C52H72N8 and a molecular weight of 809.20 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole.

Molecular Properties

Compound Name1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole
PubChem CID161314845
Molecular FormulaC52H72N8
Molecular Weight809.20 g/mol
Exact Mass808.59
IUPAC Name1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole
SMILESCc1c(C(C)C)cnn1-c1ccccc1.Cc1ccc(-c2[nH]ncc2C(C)C)cc1.Cc1ccccc1-n1ncc(C(C)C)c1C.Cc1nn(C(C)(C)C)c(C)c1C(C)C
InChIInChI=1S/C14H18N2.2C13H16N2.C12H22N2/c1-10(2)13-9-15-16(12(13)4)14-8-6-5-7-11(14)3;1-9(2)12-8-14-15-13(12)11-6-4-10(3)5-7-11;1-10(2)13-9-14-15(11(13)3)12-7-5-4-6-8-12;1-8(2)11-9(3)13-14(10(11)4)12(5,6)7/h5-10H,1-4H3;4-9H,1-3H3,(H,14,15);4-10H,1-3H3;8H,1-7H3
InChIKeyVJJBRWKBNDJJNJ-UHFFFAOYSA-N
XLogP13.80
TPSA82.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.20
LogP ≤ 513.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-3,4-bis(1H-pyrazol-5-yl)-1-[4-(1H-pyrazol-5-yl)phenyl]pyrazole
CID 139236298
5,10,15,20-Tetra-1H-pyrazol-4-yl-21H,23H-porphine
CID 141422818
Tris(4-(1H-pyrazol-4-yl)phenyl)amine
CID 163197730
3-[4-(5-tert-butylindazol-1-yl)-2-methylbutan-2-yl]-1-[2-(4-fluoro-2H-indazol-3-yl)-2-methylpropyl]indazole
CID 169846935
2,4-bis[bis(1H-pyrazol-5-yl)methyl]pyridine
CID 91561698
3,5-Bis-(3,4-diethyl-1h-pyrrole-2-yl-benzyl)-1h-pyrazole
CID 102099203
2,6-bis[bis(1H-pyrazol-5-yl)methyl]pyridine
CID 123763974
Di(indolyl)pyrazolyl methane
CID 129824254
3,5-bis[(3,4-diethyl-1H-pyrrol-2-yl)-phenylmethyl]-4-phenyl-1H-pyrazole
CID 134944053
21H,23H-Porphine, 5,10,15,20-tetrakis[4-(1H-pyrazol-4-yl)phenyl]-
CID 137252558
CID 139065798
CID 139065798
4-tert-butyl-5-(4-methylphenyl)-1H-pyrazole
CID 139175384

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole?
The IUPAC name of 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole (CID 161314845) is 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole.
What is the SMILES notation for 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole?
The canonical SMILES for 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole is Cc1c(C(C)C)cnn1-c1ccccc1.Cc1ccc(-c2[nH]ncc2C(C)C)cc1.Cc1ccccc1-n1ncc(C(C)C)c1C.Cc1nn(C(C)(C)C)c(C)c1C(C)C.
What is the InChIKey of 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole?
The InChIKey is VJJBRWKBNDJJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2.2C13H16N2.C12H22N2/c1-10(2)13-9-15-16(12(13)4)14-8-6-5-7-11(14)3;1-9(2)12-8-14-15-13(12)11-6-4-10(3)5-7-11;1-10(2)13-9-14-15(11(13)3)12-7-5-4-6-8-12;1-8(2)11-9(3)13-14(10(11)4)12(5,6)7/h5-10H,1-4H3;4-9H,1-3H3,(H,14,15);4-10H,1-3H3;8H,1-7H3.
What are the key properties of 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole?
1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole has a molecular weight of 809.20 g/mol, XLogP of 13.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dimethyl-4-propan-2-ylpyrazole;5-methyl-1-(2-methylphenyl)-4-propan-2-ylpyrazole;5-methyl-1-phenyl-4-propan-2-ylpyrazole;5-(4-methylphenyl)-4-propan-2-yl-1H-pyrazole is sourced from PubChem (CID 161314845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).