(4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone

C36H30ClN3O — CID 143374157

IUPAC(4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone
SMILESCc1nn(C(C2=CC=CC(C)C2)(c2ccccc2)c2ccccc2)cc1-c1ccc(C(=O)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C36H30ClN3O/c1-25-10-9-15-31(22-25)36(29-11-5-3-6-12-29,30-13-7-4-8-14-30)40-24-33(26(2)39-40)34-21-18-28(23-38-34)35(41)27-16-19-32(37)20-17-27/h3-21,23-25H,22H2,1-2H3
InChIKeyWEHBPTYMDMADTL-UHFFFAOYSA-N
MW556.11 g/mol
LogP8.45
Rot. Bonds7

About (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone

(4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone (PubChem CID 143374157) has the molecular formula C36H30ClN3O and a molecular weight of 556.11 g/mol. Its IUPAC name is (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone
PubChem CID143374157
Molecular FormulaC36H30ClN3O
Molecular Weight556.11 g/mol
Exact Mass555.21
IUPAC Name(4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone
SMILESCc1nn(C(C2=CC=CC(C)C2)(c2ccccc2)c2ccccc2)cc1-c1ccc(C(=O)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C36H30ClN3O/c1-25-10-9-15-31(22-25)36(29-11-5-3-6-12-29,30-13-7-4-8-14-30)40-24-33(26(2)39-40)34-21-18-28(23-38-34)35(41)27-16-19-32(37)20-17-27/h3-21,23-25H,22H2,1-2H3
InChIKeyWEHBPTYMDMADTL-UHFFFAOYSA-N
XLogP8.45
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 16324174
3-(4-chlorophenyl)-1-phenyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
CID 2316520
(4-chlorophenyl){1-[(1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methanone
CID 16188427
1,6-bis(4-chlorophenyl)-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 16423476
1-[4-[4-Benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]ethanone
CID 45277744
(E)-1-phenyl-3-(1-phenyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl)prop-2-en-1-one
CID 5337381
5-chloro-2-methyl-N-[4-[(5-methyl-3-phenylpyrazol-1-yl)methyl]cyclohexyl]pyridine-3-carboxamide
CID 53358605
N-[(E)-[5-chloro-1-[(4-chlorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]pyridine-3-carboxamide
CID 6905917
(E)-1-phenyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)prop-2-en-1-one
CID 9026844
(E)-1-[4-[4-benzoyl-1-(4-chlorophenyl)pyrazole-3-carbonyl]-1-phenylpyrazol-3-yl]-3-(dimethylamino)prop-2-en-1-one
CID 45277903
3-(3-Chloro-4-methylphenyl)-6,6-dimethyl-2-pyridin-4-yl-5,7-dihydroindazol-4-one
CID 57396744
[3,5-Bis(4-chlorophenyl)-3,4-dihydropyrazol-2-yl]-(6-methyl-3-pyridinyl)methanone
CID 70685966

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone?
The IUPAC name of (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone (CID 143374157) is (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone?
The canonical SMILES for (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone is Cc1nn(C(C2=CC=CC(C)C2)(c2ccccc2)c2ccccc2)cc1-c1ccc(C(=O)c2ccc(Cl)cc2)cn1.
What is the InChIKey of (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone?
The InChIKey is WEHBPTYMDMADTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30ClN3O/c1-25-10-9-15-31(22-25)36(29-11-5-3-6-12-29,30-13-7-4-8-14-30)40-24-33(26(2)39-40)34-21-18-28(23-38-34)35(41)27-16-19-32(37)20-17-27/h3-21,23-25H,22H2,1-2H3.
What are the key properties of (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone?
(4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone has a molecular weight of 556.11 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[6-[3-methyl-1-[(5-methylcyclohexa-1,3-dien-1-yl)-diphenylmethyl]pyrazol-4-yl]-3-pyridinyl]methanone is sourced from PubChem (CID 143374157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).