N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide

C22H19FN4O3S — CID 134139327

IUPACN-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C2CC(c3ccncc3)=NN2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O3S/c1-31(29,30)19-8-2-16(3-9-19)21-14-20(15-10-12-24-13-11-15)26-27(21)22(28)25-18-6-4-17(23)5-7-18/h2-13,21H,14H2,1H3,(H,25,28)
InChIKeyOOFQEIIIUMVFAD-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.01
Rot. Bonds4

About N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide

N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide (PubChem CID 134139327) has the molecular formula C22H19FN4O3S and a molecular weight of 438.48 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
PubChem CID134139327
Molecular FormulaC22H19FN4O3S
Molecular Weight438.48 g/mol
Exact Mass438.12
IUPAC NameN-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C2CC(c3ccncc3)=NN2C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C22H19FN4O3S/c1-31(29,30)19-8-2-16(3-9-19)21-14-20(15-10-12-24-13-11-15)26-27(21)22(28)25-18-6-4-17(23)5-7-18/h2-13,21H,14H2,1H3,(H,25,28)
InChIKeyOOFQEIIIUMVFAD-UHFFFAOYSA-N
XLogP4.01
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-phenyl-3,4-dihydropyrazole-2-carboxamide
CID 134150541
3-{4-[(3-Fluoro-4-methylbenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66609971
3-{4-[(3-Fluorobenzene)sulfonyl]phenyl}-1-(pyridin-3-ylmethyl)urea
CID 66611177
1-[4-(Benzenesulfonyl)phenyl]-3-[(5-fluoro-3-pyridinyl)methyl]urea
CID 71654714
1-[4-(Benzenesulfonyl)phenyl]-3-[(2-methyl-3-pyridinyl)methyl]urea
CID 71655701
1-[4-(Benzenesulfonyl)phenyl]-3-(1-pyridin-3-ylethyl)urea
CID 71655770
N,3-bis(4-fluorophenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 134136380
N,3-bis(4-fluorophenyl)-5-(1-oxidopyridin-1-ium-4-yl)-3,4-dihydropyrazole-2-carboxamide
CID 134137496
(3R)-N,3-bis(4-fluorophenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 134140414
(3S)-N,3-bis(4-fluorophenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 134152614
3-(4-fluorophenyl)-5-phenyl-N-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide
CID 134155661
2-(2,5-difluorophenyl)-N-[2-[(E)-2-(4-methylsulfonylphenyl)ethenyl]-2,3-dihydropyridin-4-yl]pyridin-4-amine
CID 164612353

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide (CID 134139327) is N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide is CS(=O)(=O)c1ccc(C2CC(c3ccncc3)=NN2C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is OOFQEIIIUMVFAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3S/c1-31(29,30)19-8-2-16(3-9-19)21-14-20(15-10-12-24-13-11-15)26-27(21)22(28)25-18-6-4-17(23)5-7-18/h2-13,21H,14H2,1H3,(H,25,28).
What are the key properties of N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide?
N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 438.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-3-(4-methylsulfonylphenyl)-5-pyridin-4-yl-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 134139327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).