4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide

C22H15Cl2N5O — CID 24768457

IUPAC4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESN#Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C22H15Cl2N5O/c23-18-9-8-15(12-19(18)24)14-26-21(30)20-17(13-25)22(28-10-4-5-11-28)29(27-20)16-6-2-1-3-7-16/h1-12H,14H2,(H,26,30)
InChIKeyQILUOVIHJROTFV-UHFFFAOYSA-N
MW436.30 g/mol
LogP4.77
Rot. Bonds5

About 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide

4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide (PubChem CID 24768457) has the molecular formula C22H15Cl2N5O and a molecular weight of 436.30 g/mol. Its IUPAC name is 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide
PubChem CID24768457
Molecular FormulaC22H15Cl2N5O
Molecular Weight436.30 g/mol
Exact Mass435.07
IUPAC Name4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide
SMILESN#Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccccc2)c1-n1cccc1
InChIInChI=1S/C22H15Cl2N5O/c23-18-9-8-15(12-19(18)24)14-26-21(30)20-17(13-25)22(28-10-4-5-11-28)29(27-20)16-6-2-1-3-7-16/h1-12H,14H2,(H,26,30)
InChIKeyQILUOVIHJROTFV-UHFFFAOYSA-N
XLogP4.77
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The IUPAC name of 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide (CID 24768457) is 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide.
What is the SMILES notation for 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The canonical SMILES for 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide is N#Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccccc2)c1-n1cccc1.
What is the InChIKey of 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
The InChIKey is QILUOVIHJROTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N5O/c23-18-9-8-15(12-19(18)24)14-26-21(30)20-17(13-25)22(28-10-4-5-11-28)29(27-20)16-6-2-1-3-7-16/h1-12H,14H2,(H,26,30).
What are the key properties of 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide?
4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide has a molecular weight of 436.30 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(3,4-dichlorophenyl)methyl]-1-phenyl-5-pyrrol-1-ylpyrazole-3-carboxamide is sourced from PubChem (CID 24768457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).