[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid

C18H17FN4O4S — CID 68922455

IUPAC[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid
SMILESCc1c(F)cccc1-n1nc(CN(C)C(=O)O)cc1S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H17FN4O4S/c1-12-15(19)6-3-7-16(12)23-17(9-13(21-23)11-22(2)18(24)25)28(26,27)14-5-4-8-20-10-14/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeySNTWJQBRZNAYOH-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.66
Rot. Bonds5

About [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid

[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid (PubChem CID 68922455) has the molecular formula C18H17FN4O4S and a molecular weight of 404.42 g/mol. Its IUPAC name is [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid
PubChem CID68922455
Molecular FormulaC18H17FN4O4S
Molecular Weight404.42 g/mol
Exact Mass404.10
IUPAC Name[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid
SMILESCc1c(F)cccc1-n1nc(CN(C)C(=O)O)cc1S(=O)(=O)c1cccnc1
InChIInChI=1S/C18H17FN4O4S/c1-12-15(19)6-3-7-16(12)23-17(9-13(21-23)11-22(2)18(24)25)28(26,27)14-5-4-8-20-10-14/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeySNTWJQBRZNAYOH-UHFFFAOYSA-N
XLogP2.66
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 25234875
but-2-enedioic acid;[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-(2,2-dimethylpropyl)carbamic acid;1-[1-(2-chloro-3-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 173107977
2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid
CID 87624928
2-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]ethylcarbamic acid
CID 68922594
[1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid;1-[1-(2-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68753024
[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
CID 68919480
[1-[1-(2-fluoro-4-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-3,3-dimethylbutan-2-yl]carbamic acid
CID 68750195
[1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid
CID 68920101
(E)-but-2-enedioic acid;1-[1-(2-chloro-5-fluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68750387
tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 68748546
(E)-4-[[1-(2,3-difluorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]-(methylamino)methoxy]-4-oxobut-2-enoic acid
CID 68752214
1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68747712

Frequently Asked Questions

What is the IUPAC name of [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid (CID 68922455) is [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid is Cc1c(F)cccc1-n1nc(CN(C)C(=O)O)cc1S(=O)(=O)c1cccnc1.
What is the InChIKey of [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid?
The InChIKey is SNTWJQBRZNAYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O4S/c1-12-15(19)6-3-7-16(12)23-17(9-13(21-23)11-22(2)18(24)25)28(26,27)14-5-4-8-20-10-14/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid?
[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid has a molecular weight of 404.42 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68922455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).