5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide

C28H21Cl3N6O — CID 46231344

IUPAC5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIInChI=1S/C28H21Cl3N6O/c29-20-8-6-18(7-9-20)26-22(15-36-17-32-16-33-36)25(35-37(26)24-11-10-21(30)14-23(24)31)27(38)34-28(12-13-28)19-4-2-1-3-5-19/h1-11,14,16-17H,12-13,15H2,(H,34,38)
InChIKeyOECJDUZKTVSKHP-UHFFFAOYSA-N
MW563.88 g/mol
LogP6.56
Rot. Bonds7

About 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide

5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide (PubChem CID 46231344) has the molecular formula C28H21Cl3N6O and a molecular weight of 563.88 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
PubChem CID46231344
Molecular FormulaC28H21Cl3N6O
Molecular Weight563.88 g/mol
Exact Mass562.08
IUPAC Name5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide
SMILESO=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1
InChIInChI=1S/C28H21Cl3N6O/c29-20-8-6-18(7-9-20)26-22(15-36-17-32-16-33-36)25(35-37(26)24-11-10-21(30)14-23(24)31)27(38)34-28(12-13-28)19-4-2-1-3-5-19/h1-11,14,16-17H,12-13,15H2,(H,34,38)
InChIKeyOECJDUZKTVSKHP-UHFFFAOYSA-N
XLogP6.56
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.88
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide (CID 46231344) is 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide is O=C(NC1(c2ccccc2)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)c1Cn1cncn1.
What is the InChIKey of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is OECJDUZKTVSKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3N6O/c29-20-8-6-18(7-9-20)26-22(15-36-17-32-16-33-36)25(35-37(26)24-11-10-21(30)14-23(24)31)27(38)34-28(12-13-28)19-4-2-1-3-5-19/h1-11,14,16-17H,12-13,15H2,(H,34,38).
What are the key properties of 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide?
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 563.88 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-(1-phenylcyclopropyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 46231344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).