[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid

C18H17ClN4O4S — CID 68919480

IUPAC[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCc1cccc(S(=O)(=O)c2cc(CN(C)C(=O)O)nn2-c2ccccc2Cl)n1
InChIInChI=1S/C18H17ClN4O4S/c1-12-6-5-9-16(20-12)28(26,27)17-10-13(11-22(2)18(24)25)21-23(17)15-8-4-3-7-14(15)19/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyVFOYRJUBHPABJR-UHFFFAOYSA-N
MW420.88 g/mol
LogP3.17
Rot. Bonds5

About [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid

[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid (PubChem CID 68919480) has the molecular formula C18H17ClN4O4S and a molecular weight of 420.88 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
PubChem CID68919480
Molecular FormulaC18H17ClN4O4S
Molecular Weight420.88 g/mol
Exact Mass420.07
IUPAC Name[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCc1cccc(S(=O)(=O)c2cc(CN(C)C(=O)O)nn2-c2ccccc2Cl)n1
InChIInChI=1S/C18H17ClN4O4S/c1-12-6-5-9-16(20-12)28(26,27)17-10-13(11-22(2)18(24)25)21-23(17)15-8-4-3-7-14(15)19/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyVFOYRJUBHPABJR-UHFFFAOYSA-N
XLogP3.17
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.88
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid (CID 68919480) is [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid is Cc1cccc(S(=O)(=O)c2cc(CN(C)C(=O)O)nn2-c2ccccc2Cl)n1.
What is the InChIKey of [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid?
The InChIKey is VFOYRJUBHPABJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4S/c1-12-6-5-9-16(20-12)28(26,27)17-10-13(11-22(2)18(24)25)21-23(17)15-8-4-3-7-14(15)19/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid?
[1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid has a molecular weight of 420.88 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chlorophenyl)-5-[(6-methyl-2-pyridinyl)sulfonyl]pyrazol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68919480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).