N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

C23H19ClFN5O2 — CID 55674420

IUPACN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)ccc1Cl
InChIInChI=1S/C23H19ClFN5O2/c1-28(2)23(32)18-13-16(7-10-20(18)24)27-21(31)19-14-26-30(17-8-5-15(25)6-9-17)22(19)29-11-3-4-12-29/h3-14H,1-2H3,(H,27,31)
InChIKeyIFFKVBBYTFNCES-UHFFFAOYSA-N
MW451.89 g/mol
LogP4.41
Rot. Bonds5

About N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide

N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 55674420) has the molecular formula C23H19ClFN5O2 and a molecular weight of 451.89 g/mol. Its IUPAC name is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID55674420
Molecular FormulaC23H19ClFN5O2
Molecular Weight451.89 g/mol
Exact Mass451.12
IUPAC NameN-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCN(C)C(=O)c1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)ccc1Cl
InChIInChI=1S/C23H19ClFN5O2/c1-28(2)23(32)18-13-16(7-10-20(18)24)27-21(31)19-14-26-30(17-8-5-15(25)6-9-17)22(19)29-11-3-4-12-29/h3-14H,1-2H3,(H,27,31)
InChIKeyIFFKVBBYTFNCES-UHFFFAOYSA-N
XLogP4.41
TPSA72.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.89
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-fluorophenyl)-N-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936933
N-(4-fluorophenyl)-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936831
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915281
N-(3-acetamidophenyl)-1-(3,5-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51053411
1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 52838200
N-butyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915300
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112822481
1-(4-fluorophenyl)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55560730
N-(4-methylphenyl)-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20885984
N-[(2S)-butan-2-yl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 26745598
methyl 2-chloro-5-[(1-methyl-5-pyrrol-1-ylpyrazole-4-carbonyl)amino]benzoate
CID 34163624
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 46551543

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 55674420) is N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is CN(C)C(=O)c1cc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)ccc1Cl.
What is the InChIKey of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is IFFKVBBYTFNCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN5O2/c1-28(2)23(32)18-13-16(7-10-20(18)24)27-21(31)19-14-26-30(17-8-5-15(25)6-9-17)22(19)29-11-3-4-12-29/h3-14H,1-2H3,(H,27,31).
What are the key properties of N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide?
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 451.89 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 55674420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).