N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide

C22H23FN4O3S — CID 55429498

IUPACN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O3S/c1-31(29,30)27-13-5-8-20(27)22(28)24-14-17-15-26(19-6-3-2-4-7-19)25-21(17)16-9-11-18(23)12-10-16/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3,(H,24,28)
InChIKeyLMSQNBDBEYLJAJ-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.72
Rot. Bonds6

About N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide

N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide (PubChem CID 55429498) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
PubChem CID55429498
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC NameN-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide
SMILESCS(=O)(=O)N1CCCC1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C22H23FN4O3S/c1-31(29,30)27-13-5-8-20(27)22(28)24-14-17-15-26(19-6-3-2-4-7-19)25-21(17)16-9-11-18(23)12-10-16/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3,(H,24,28)
InChIKeyLMSQNBDBEYLJAJ-UHFFFAOYSA-N
XLogP2.72
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-(2-methylpropanoyl)piperidine-3-carboxamide
CID 43048851
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 17475464
2-(cyclopropylmethylamino)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]acetamide;hydrochloride
CID 119694555
N-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 42889854
(2R)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 8589833
2-[cyclopropanecarbonyl(methyl)amino]-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 46494346
(2R)-4-acetyl-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41188362
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-6-methylpyridine-3-carboxamide
CID 46511717
N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]cyclobutanecarboxamide
CID 49013807
2-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(piperidin-3-ylmethyl)acetamide;hydrochloride
CID 119461433
1-methylsulfonyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 51305841
1-(cyclopropanecarbonyl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 27864196

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide (CID 55429498) is N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide is CS(=O)(=O)N1CCCC1C(=O)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
The InChIKey is LMSQNBDBEYLJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c1-31(29,30)27-13-5-8-20(27)22(28)24-14-17-15-26(19-6-3-2-4-7-19)25-21(17)16-9-11-18(23)12-10-16/h2-4,6-7,9-12,15,20H,5,8,13-14H2,1H3,(H,24,28).
What are the key properties of N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide?
N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide has a molecular weight of 442.52 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-1-methylsulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 55429498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).