1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide

C25H24Cl2N4O — CID 46225032

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)NC2CCCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2N4O/c26-18-13-11-17(12-14-18)24-20(15-16-28)23(25(32)29-19-7-3-1-2-4-8-19)30-31(24)22-10-6-5-9-21(22)27/h5-6,9-14,19H,1-4,7-8,15H2,(H,29,32)
InChIKeySPPMUIFLVYBDMD-UHFFFAOYSA-N
MW467.40 g/mol
LogP6.36
Rot. Bonds5

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide (PubChem CID 46225032) has the molecular formula C25H24Cl2N4O and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide
PubChem CID46225032
Molecular FormulaC25H24Cl2N4O
Molecular Weight467.40 g/mol
Exact Mass466.13
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)NC2CCCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C25H24Cl2N4O/c26-18-13-11-17(12-14-18)24-20(15-16-28)23(25(32)29-19-7-3-1-2-4-8-19)30-31(24)22-10-6-5-9-21(22)27/h5-6,9-14,19H,1-4,7-8,15H2,(H,29,32)
InChIKeySPPMUIFLVYBDMD-UHFFFAOYSA-N
XLogP6.36
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide (CID 46225032) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide is N#CCc1c(C(=O)NC2CCCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide?
The InChIKey is SPPMUIFLVYBDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O/c26-18-13-11-17(12-14-18)24-20(15-16-28)23(25(32)29-19-7-3-1-2-4-8-19)30-31(24)22-10-6-5-9-21(22)27/h5-6,9-14,19H,1-4,7-8,15H2,(H,29,32).
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide has a molecular weight of 467.40 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-cycloheptylpyrazole-3-carboxamide is sourced from PubChem (CID 46225032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).