[1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid

C18H17ClN4O5S — CID 68748178

IUPAC[1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCOc1cc(S(=O)(=O)c2cc(CN(C)C(=O)O)nn2-c2ccccc2Cl)ccn1
InChIInChI=1S/C18H17ClN4O5S/c1-22(18(24)25)11-12-9-17(23(21-12)15-6-4-3-5-14(15)19)29(26,27)13-7-8-20-16(10-13)28-2/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyWKKHLIPHNZRWEF-UHFFFAOYSA-N
MW436.88 g/mol
LogP2.87
Rot. Bonds6

About [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid

[1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid (PubChem CID 68748178) has the molecular formula C18H17ClN4O5S and a molecular weight of 436.88 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
PubChem CID68748178
Molecular FormulaC18H17ClN4O5S
Molecular Weight436.88 g/mol
Exact Mass436.06
IUPAC Name[1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCOc1cc(S(=O)(=O)c2cc(CN(C)C(=O)O)nn2-c2ccccc2Cl)ccn1
InChIInChI=1S/C18H17ClN4O5S/c1-22(18(24)25)11-12-9-17(23(21-12)15-6-4-3-5-14(15)19)29(26,27)13-7-8-20-16(10-13)28-2/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyWKKHLIPHNZRWEF-UHFFFAOYSA-N
XLogP2.87
TPSA114.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
CID 68919480
tert-butyl N-[[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 68748546
[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid
CID 68748403
tert-butyl N-[[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate;tert-butyl N-[[5-(benzenesulfonyl)-1-(2-cyano-3-pyridinyl)pyrazol-3-yl]methyl]-N-methylcarbamate
CID 87560261
but-2-enedioic acid;1-[1-(2-chlorophenyl)-5-pyridin-4-ylsulfonylpyrazol-3-yl]-N-methylmethanamine
CID 68924916
[1-(3-fluoro-2-methylphenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]methyl-methylcarbamic acid
CID 68922455
2-[5-(benzenesulfonyl)-1-(2-methoxy-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
CID 68924767
2-[1-(2-chlorophenyl)-5-pyridin-3-ylsulfonylpyrazol-3-yl]ethylcarbamic acid
CID 68922594
[5-(benzenesulfonyl)-1-(2-chloro-3-pyridinyl)pyrazol-3-yl]methanol
CID 86631728
1-[1-(2-chlorophenyl)-5-[(6-methyl-3-pyridinyl)sulfonyl]pyrazol-3-yl]-N-methylmethanamine
CID 25234877
1-[5-(benzenesulfonyl)-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]-N-methylmethanamine;hydrochloride
CID 68747712
[1-(3-chloro-2-fluorophenyl)-5-pyridin-3-ylsulfanylpyrazol-3-yl]methyl-methylcarbamic acid
CID 68920101

Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid (CID 68748178) is [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid is COc1cc(S(=O)(=O)c2cc(CN(C)C(=O)O)nn2-c2ccccc2Cl)ccn1.
What is the InChIKey of [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid?
The InChIKey is WKKHLIPHNZRWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5S/c1-22(18(24)25)11-12-9-17(23(21-12)15-6-4-3-5-14(15)19)29(26,27)13-7-8-20-16(10-13)28-2/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid?
[1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid has a molecular weight of 436.88 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-[(2-methoxy-4-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68748178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).