1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide

C17H20FN3O4S — CID 138045332

IUPAC1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2cccc(F)c2)cc1C(=O)NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C17H20FN3O4S/c1-12-16(10-21(19-12)14-6-4-5-13(18)9-14)17(22)20-26(23,24)11-15-7-2-3-8-25-15/h4-6,9-10,15H,2-3,7-8,11H2,1H3,(H,20,22)
InChIKeyQMRAVYGCZNRWSX-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.95
Rot. Bonds5

About 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide

1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide (PubChem CID 138045332) has the molecular formula C17H20FN3O4S and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide
PubChem CID138045332
Molecular FormulaC17H20FN3O4S
Molecular Weight381.43 g/mol
Exact Mass381.12
IUPAC Name1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide
SMILESCc1nn(-c2cccc(F)c2)cc1C(=O)NS(=O)(=O)CC1CCCCO1
InChIInChI=1S/C17H20FN3O4S/c1-12-16(10-21(19-12)14-6-4-5-13(18)9-14)17(22)20-26(23,24)11-15-7-2-3-8-25-15/h4-6,9-10,15H,2-3,7-8,11H2,1H3,(H,20,22)
InChIKeyQMRAVYGCZNRWSX-UHFFFAOYSA-N
XLogP1.95
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-fluoro-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 99626102
4-ethoxy-N-[[(2R)-oxan-2-yl]methylsulfonyl]benzamide
CID 95619167
2-methyl-3-(oxan-2-ylmethylsulfonyl)aniline
CID 81190309
5-chloro-N-(oxan-2-ylmethylsulfonyl)furan-2-carboxamide
CID 134813247
5-bromo-4-methyl-N-(oxolan-2-ylmethylsulfonyl)thiophene-3-carboxamide
CID 136532717
1-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)-5-propan-2-ylpyrazole-4-carboxamide
CID 24712301
N-[[(2S)-oxan-2-yl]methylsulfonyl]-5-propan-2-yl-1,3-oxazole-4-carboxamide
CID 99807012
[1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methanol
CID 84617796
N-(1,5-dimethylpyrazol-3-yl)-1-(oxan-2-yl)methanesulfonamide
CID 154840984
1-(3-fluorophenyl)-3-methyl-N-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 110432015
1-[(2R)-oxan-2-yl]-N-[(1-phenylpyrazol-4-yl)methyl]methanesulfonamide
CID 95307548
2-[1-(3-methyl-1-phenylpyrazole-4-carbonyl)piperidin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 92880086

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide (CID 138045332) is 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide is Cc1nn(-c2cccc(F)c2)cc1C(=O)NS(=O)(=O)CC1CCCCO1.
What is the InChIKey of 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide?
The InChIKey is QMRAVYGCZNRWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O4S/c1-12-16(10-21(19-12)14-6-4-5-13(18)9-14)17(22)20-26(23,24)11-15-7-2-3-8-25-15/h4-6,9-10,15H,2-3,7-8,11H2,1H3,(H,20,22).
What are the key properties of 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide?
1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-methyl-N-(oxan-2-ylmethylsulfonyl)pyrazole-4-carboxamide is sourced from PubChem (CID 138045332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).