3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole

C53H63Cl3N8 — CID 159351677

IUPAC3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole
SMILESCC(C)c1cc(Cc2ccc(Cl)cc2)nn1C.CC(C)c1ccn(Cc2ccc(Cl)cc2)n1.CC(C)c1cnn(Cc2ccc(Cl)cc2)c1.Cc1cc(C(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C14H17ClN2.2C13H15ClN2.C13H16N2/c1-10(2)14-9-13(16-17(14)3)8-11-4-6-12(15)7-5-11;1-10(2)12-7-15-16(9-12)8-11-3-5-13(14)6-4-11;1-10(2)13-7-8-16(15-13)9-11-3-5-12(14)6-4-11;1-10(2)13-9-11(3)14-15(13)12-7-5-4-6-8-12/h4-7,9-10H,8H2,1-3H3;3-7,9-10H,8H2,1-2H3;3-8,10H,9H2,1-2H3;4-10H,1-3H3
InChIKeyLHKCGNIKKVTKTR-UHFFFAOYSA-N
MW918.50 g/mol
LogP14.51
Rot. Bonds11

About 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole

3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole (PubChem CID 159351677) has the molecular formula C53H63Cl3N8 and a molecular weight of 918.50 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole
PubChem CID159351677
Molecular FormulaC53H63Cl3N8
Molecular Weight918.50 g/mol
Exact Mass916.42
IUPAC Name3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole
SMILESCC(C)c1cc(Cc2ccc(Cl)cc2)nn1C.CC(C)c1ccn(Cc2ccc(Cl)cc2)n1.CC(C)c1cnn(Cc2ccc(Cl)cc2)c1.Cc1cc(C(C)C)n(-c2ccccc2)n1
InChIInChI=1S/C14H17ClN2.2C13H15ClN2.C13H16N2/c1-10(2)14-9-13(16-17(14)3)8-11-4-6-12(15)7-5-11;1-10(2)12-7-15-16(9-12)8-11-3-5-13(14)6-4-11;1-10(2)13-7-8-16(15-13)9-11-3-5-12(14)6-4-11;1-10(2)13-9-11(3)14-15(13)12-7-5-4-6-8-12/h4-7,9-10H,8H2,1-3H3;3-7,9-10H,8H2,1-2H3;3-8,10H,9H2,1-2H3;4-10H,1-3H3
InChIKeyLHKCGNIKKVTKTR-UHFFFAOYSA-N
XLogP14.51
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.50
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole with MolForge

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Related Compounds

3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
CID 25223544
3-[[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-(1-ethyl-2-phenylindol-3-yl)methyl]-1-ethyl-2-phenylindole
CID 44419627
1-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole
CID 44511356
3-[(4-Chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indole
CID 44583476
1-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
CID 44583481
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole
CID 44583483
3-[(4-Chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole
CID 44583484
3-(4-Chlorophenyl)-4-[5-(4-fluorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 71600463
4-[5-(4-Chlorophenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]-3-(3,4-dichlorophenyl)-1-phenylpyrazole
CID 122188297
4-(4-Chlorophenyl)-1-[(1,3-diphenylpyrazol-4-yl)methyl]triazole
CID 145974372
1-[[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-4-phenyltriazole
CID 145976621
1'-(3-chlorobenzyl)-1,1''-dimethyl-1H,1'H,1''H-4,3':5',4''-terpyrazole
CID 17026020

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole (CID 159351677) is 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole is CC(C)c1cc(Cc2ccc(Cl)cc2)nn1C.CC(C)c1ccn(Cc2ccc(Cl)cc2)n1.CC(C)c1cnn(Cc2ccc(Cl)cc2)c1.Cc1cc(C(C)C)n(-c2ccccc2)n1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole?
The InChIKey is LHKCGNIKKVTKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2.2C13H15ClN2.C13H16N2/c1-10(2)14-9-13(16-17(14)3)8-11-4-6-12(15)7-5-11;1-10(2)12-7-15-16(9-12)8-11-3-5-13(14)6-4-11;1-10(2)13-7-8-16(15-13)9-11-3-5-12(14)6-4-11;1-10(2)13-9-11(3)14-15(13)12-7-5-4-6-8-12/h4-7,9-10H,8H2,1-3H3;3-7,9-10H,8H2,1-2H3;3-8,10H,9H2,1-2H3;4-10H,1-3H3.
What are the key properties of 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole?
3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole has a molecular weight of 918.50 g/mol, XLogP of 14.51, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-1-methyl-5-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-3-propan-2-ylpyrazole;1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrazole;3-methyl-1-phenyl-5-propan-2-ylpyrazole is sourced from PubChem (CID 159351677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).