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

C24H23Cl2N7O — CID 46231020

IUPAC[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1
InChIInChI=1S/C24H23Cl2N7O/c1-30-10-12-31(13-11-30)24(34)22-19(14-32-16-27-15-28-32)23(17-6-8-18(25)9-7-17)33(29-22)21-5-3-2-4-20(21)26/h2-9,15-16H,10-14H2,1H3
InChIKeyDYALZCVOTKMGKW-UHFFFAOYSA-N
MW496.40 g/mol
LogP3.87
Rot. Bonds5

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

[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 46231020) has the molecular formula C24H23Cl2N7O and a molecular weight of 496.40 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID46231020
Molecular FormulaC24H23Cl2N7O
Molecular Weight496.40 g/mol
Exact Mass495.13
IUPAC Name[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1
InChIInChI=1S/C24H23Cl2N7O/c1-30-10-12-31(13-11-30)24(34)22-19(14-32-16-27-15-28-32)23(17-6-8-18(25)9-7-17)33(29-22)21-5-3-2-4-20(21)26/h2-9,15-16H,10-14H2,1H3
InChIKeyDYALZCVOTKMGKW-UHFFFAOYSA-N
XLogP3.87
TPSA72.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 46231020) is [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-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-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)CC1.
What is the InChIKey of [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is DYALZCVOTKMGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2N7O/c1-30-10-12-31(13-11-30)24(34)22-19(14-32-16-27-15-28-32)23(17-6-8-18(25)9-7-17)33(29-22)21-5-3-2-4-20(21)26/h2-9,15-16H,10-14H2,1H3.
What are the key properties of [1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 496.40 g/mol, XLogP of 3.87, 5 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-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 46231020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).