1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide

C25H24Cl2N4O — CID 45482302

IUPAC1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccccc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIInChI=1S/C25H24Cl2N4O/c1-15-10-11-16(2)30(15)25-17(3)23(24(32)28-18(4)19-8-6-5-7-9-19)29-31(25)20-12-13-21(26)22(27)14-20/h5-14,18H,1-4H3,(H,28,32)
InChIKeyNISSAXVTBRVSOS-UHFFFAOYSA-N
MW467.40 g/mol
LogP6.39
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide

1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide (PubChem CID 45482302) has the molecular formula C25H24Cl2N4O and a molecular weight of 467.40 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
PubChem CID45482302
Molecular FormulaC25H24Cl2N4O
Molecular Weight467.40 g/mol
Exact Mass466.13
IUPAC Name1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
SMILESCc1c(C(=O)NC(C)c2ccccc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C
InChIInChI=1S/C25H24Cl2N4O/c1-15-10-11-16(2)30(15)25-17(3)23(24(32)28-18(4)19-8-6-5-7-9-19)29-31(25)20-12-13-21(26)22(27)14-20/h5-14,18H,1-4H3,(H,28,32)
InChIKeyNISSAXVTBRVSOS-UHFFFAOYSA-N
XLogP6.39
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.40
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
The IUPAC name of 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide (CID 45482302) is 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide is Cc1c(C(=O)NC(C)c2ccccc2)nn(-c2ccc(Cl)c(Cl)c2)c1-n1c(C)ccc1C.
What is the InChIKey of 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
The InChIKey is NISSAXVTBRVSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N4O/c1-15-10-11-16(2)30(15)25-17(3)23(24(32)28-18(4)19-8-6-5-7-9-19)29-31(25)20-12-13-21(26)22(27)14-20/h5-14,18H,1-4H3,(H,28,32).
What are the key properties of 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide?
1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide has a molecular weight of 467.40 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-4-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 45482302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).