[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

C29H25Cl2N7O — CID 46231079

IUPAC[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H25Cl2N7O/c30-22-12-10-21(11-13-22)28-24(18-37-20-32-19-33-37)27(34-38(28)26-9-5-4-8-25(26)31)29(39)36-16-14-35(15-17-36)23-6-2-1-3-7-23/h1-13,19-20H,14-18H2
InChIKeyHAFMBZFWWNABCP-UHFFFAOYSA-N
MW558.47 g/mol
LogP5.45
Rot. Bonds6

About [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 46231079) has the molecular formula C29H25Cl2N7O and a molecular weight of 558.47 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID46231079
Molecular FormulaC29H25Cl2N7O
Molecular Weight558.47 g/mol
Exact Mass557.15
IUPAC Name[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESO=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C29H25Cl2N7O/c30-22-12-10-21(11-13-22)28-24(18-37-20-32-19-33-37)27(34-38(28)26-9-5-4-8-25(26)31)29(39)36-16-14-35(15-17-36)23-6-2-1-3-7-23/h1-13,19-20H,14-18H2
InChIKeyHAFMBZFWWNABCP-UHFFFAOYSA-N
XLogP5.45
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.47
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)-N-[1-(trifluoromethyl)cyclopropyl]pyrazole-3-carboxamide
CID 46230699
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
CID 46231344
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-phenylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
CID 67265364
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265122
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-(4-hydroxy-4-pyridin-2-ylpiperidine-1-carbonyl)pyrazol-4-yl]acetic acid
CID 67265288
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(2-methylbutan-2-yl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
CID 46231341
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetamide
CID 25024104
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3,4-difluorophenoxy)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265331
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(4-fluorophenyl)-4-hydroxypiperidine-1-carbonyl]pyrazol-4-yl]acetonitrile
CID 46225145
1-amino-3-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(2-fluorophenyl)piperidine-1-carbonyl]pyrazol-4-yl]propan-2-one
CID 159474476
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265366
2-[1-(2-chlorophenyl)-5-(4-chlorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]pyrazol-4-yl]acetic acid
CID 67265397

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 46231079) is [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is O=C(c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is HAFMBZFWWNABCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25Cl2N7O/c30-22-12-10-21(11-13-22)28-24(18-37-20-32-19-33-37)27(34-38(28)26-9-5-4-8-25(26)31)29(39)36-16-14-35(15-17-36)23-6-2-1-3-7-23/h1-13,19-20H,14-18H2.
What are the key properties of [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 558.47 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 46231079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).