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

C18H17ClN4O3S — CID 68748403

IUPAC[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCOc1cccc(Sc2cc(CN(C)C(=O)O)nn2-c2ccccc2Cl)n1
InChIInChI=1S/C18H17ClN4O3S/c1-22(18(24)25)11-12-10-17(27-16-9-5-8-15(20-16)26-2)23(21-12)14-7-4-3-6-13(14)19/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyHDHYJWYLEJQNTO-UHFFFAOYSA-N
MW404.88 g/mol
LogP4.19
Rot. Bonds6

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

[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid (PubChem CID 68748403) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is [1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid
PubChem CID68748403
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCOc1cccc(Sc2cc(CN(C)C(=O)O)nn2-c2ccccc2Cl)n1
InChIInChI=1S/C18H17ClN4O3S/c1-22(18(24)25)11-12-10-17(27-16-9-5-8-15(20-16)26-2)23(21-12)14-7-4-3-6-13(14)19/h3-10H,11H2,1-2H3,(H,24,25)
InChIKeyHDHYJWYLEJQNTO-UHFFFAOYSA-N
XLogP4.19
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 54.19
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-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid (CID 68748403) is [1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid is COc1cccc(Sc2cc(CN(C)C(=O)O)nn2-c2ccccc2Cl)n1.
What is the InChIKey of [1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid?
The InChIKey is HDHYJWYLEJQNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-22(18(24)25)11-12-10-17(27-16-9-5-8-15(20-16)26-2)23(21-12)14-7-4-3-6-13(14)19/h3-10H,11H2,1-2H3,(H,24,25).
What are the key properties of [1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid?
[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid has a molecular weight of 404.88 g/mol, XLogP of 4.19, 6 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-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68748403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).