1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

C23H21FN4O4S — CID 52838200

IUPAC1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCS(=O)(=O)CCOc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C23H21FN4O4S/c1-33(30,31)14-13-32-20-6-4-5-18(15-20)26-22(29)21-16-25-28(19-9-7-17(24)8-10-19)23(21)27-11-2-3-12-27/h2-12,15-16H,13-14H2,1H3,(H,26,29)
InChIKeyBKDPYVDMPBDRPP-UHFFFAOYSA-N
MW468.51 g/mol
LogP3.48
Rot. Bonds8

About 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide

1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (PubChem CID 52838200) has the molecular formula C23H21FN4O4S and a molecular weight of 468.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
PubChem CID52838200
Molecular FormulaC23H21FN4O4S
Molecular Weight468.51 g/mol
Exact Mass468.13
IUPAC Name1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
SMILESCS(=O)(=O)CCOc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1
InChIInChI=1S/C23H21FN4O4S/c1-33(30,31)14-13-32-20-6-4-5-18(15-20)26-22(29)21-16-25-28(19-9-7-17(24)8-10-19)23(21)27-11-2-3-12-27/h2-12,15-16H,13-14H2,1H3,(H,26,29)
InChIKeyBKDPYVDMPBDRPP-UHFFFAOYSA-N
XLogP3.48
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-fluorophenyl)-N-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936933
N-(3-acetamidophenyl)-1-(3,5-difluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 51053411
N-(4-fluorophenyl)-1-(3-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20936831
N-[4-chloro-3-(dimethylcarbamoyl)phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55674420
1-[2-(4-fluorophenyl)ethyl]-3-[3-(2-methylsulfonylethoxy)phenyl]urea
CID 60616240
N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915281
1-(4-fluorophenyl)-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55560730
N-[3-[(2-carbamoylpyrrolidin-1-yl)methyl]phenyl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 55983890
N-butyl-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 20915300
N-[(2S)-butan-2-yl]-1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 26745598
N-(3-methoxyphenyl)-1-methyl-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 2809038
1-(4-fluorophenyl)-N-phenylmethoxy-5-pyrrol-1-ylpyrazole-4-carboxamide
CID 32581409

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide (CID 52838200) is 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is CS(=O)(=O)CCOc1cccc(NC(=O)c2cnn(-c3ccc(F)cc3)c2-n2cccc2)c1.
What is the InChIKey of 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
The InChIKey is BKDPYVDMPBDRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O4S/c1-33(30,31)14-13-32-20-6-4-5-18(15-20)26-22(29)21-16-25-28(19-9-7-17(24)8-10-19)23(21)27-11-2-3-12-27/h2-12,15-16H,13-14H2,1H3,(H,26,29).
What are the key properties of 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide?
1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide has a molecular weight of 468.51 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-[3-(2-methylsulfonylethoxy)phenyl]-5-pyrrol-1-ylpyrazole-4-carboxamide is sourced from PubChem (CID 52838200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).