N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide

C17H16ClFN4O — CID 60582227

IUPACN-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)Nc2cccc(Cl)c2F)cnn1C
InChIInChI=1S/C17H16ClFN4O/c1-10-7-8-11(2)23(10)17-12(9-20-22(17)3)16(24)21-14-6-4-5-13(18)15(14)19/h4-9H,1-3H3,(H,21,24)
InChIKeyGBEJRQLEHSIALU-UHFFFAOYSA-N
MW346.79 g/mol
LogP3.87
Rot. Bonds3

About N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide

N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide (PubChem CID 60582227) has the molecular formula C17H16ClFN4O and a molecular weight of 346.79 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
PubChem CID60582227
Molecular FormulaC17H16ClFN4O
Molecular Weight346.79 g/mol
Exact Mass346.10
IUPAC NameN-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide
SMILESCc1ccc(C)n1-c1c(C(=O)Nc2cccc(Cl)c2F)cnn1C
InChIInChI=1S/C17H16ClFN4O/c1-10-7-8-11(2)23(10)17-12(9-20-22(17)3)16(24)21-14-6-4-5-13(18)15(14)19/h4-9H,1-3H3,(H,21,24)
InChIKeyGBEJRQLEHSIALU-UHFFFAOYSA-N
XLogP3.87
TPSA51.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide (CID 60582227) is N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide is Cc1ccc(C)n1-c1c(C(=O)Nc2cccc(Cl)c2F)cnn1C.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide?
The InChIKey is GBEJRQLEHSIALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O/c1-10-7-8-11(2)23(10)17-12(9-20-22(17)3)16(24)21-14-6-4-5-13(18)15(14)19/h4-9H,1-3H3,(H,21,24).
What are the key properties of N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide?
N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide has a molecular weight of 346.79 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-5-(2,5-dimethylpyrrol-1-yl)-1-methylpyrazole-4-carboxamide is sourced from PubChem (CID 60582227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).