N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide

C25H23Cl2N3OS — CID 19852082

IUPACN,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide
SMILESCC1(CCSc2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2N3OS/c1-25(15-16-32-22-5-3-2-4-6-22)17-30(24(31)28-21-13-11-20(27)12-14-21)29-23(25)18-7-9-19(26)10-8-18/h2-14H,15-17H2,1H3,(H,28,31)
InChIKeySPCNHYPGORHGQK-UHFFFAOYSA-N
MW484.45 g/mol
LogP7.43
Rot. Bonds6

About N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide

N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide (PubChem CID 19852082) has the molecular formula C25H23Cl2N3OS and a molecular weight of 484.45 g/mol. Its IUPAC name is N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide.

Molecular Properties

Compound NameN,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide
PubChem CID19852082
Molecular FormulaC25H23Cl2N3OS
Molecular Weight484.45 g/mol
Exact Mass483.09
IUPAC NameN,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide
SMILESCC1(CCSc2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C25H23Cl2N3OS/c1-25(15-16-32-22-5-3-2-4-6-22)17-30(24(31)28-21-13-11-20(27)12-14-21)29-23(25)18-7-9-19(26)10-8-18/h2-14H,15-17H2,1H3,(H,28,31)
InChIKeySPCNHYPGORHGQK-UHFFFAOYSA-N
XLogP7.43
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.45
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide?
The IUPAC name of N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide (CID 19852082) is N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide.
What is the SMILES notation for N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide?
The canonical SMILES for N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide is CC1(CCSc2ccccc2)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide?
The InChIKey is SPCNHYPGORHGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3OS/c1-25(15-16-32-22-5-3-2-4-6-22)17-30(24(31)28-21-13-11-20(27)12-14-21)29-23(25)18-7-9-19(26)10-8-18/h2-14H,15-17H2,1H3,(H,28,31).
What are the key properties of N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide?
N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide has a molecular weight of 484.45 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,5-bis(4-chlorophenyl)-4-methyl-4-(2-phenylsulfanylethyl)-3H-pyrazole-2-carboxamide is sourced from PubChem (CID 19852082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).