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

C18H17ClN4O3S — CID 68748406

IUPAC2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid
SMILESCOc1cccc(Sc2cc(CCNC(=O)O)nn2-c2ccccc2Cl)n1
InChIInChI=1S/C18H17ClN4O3S/c1-26-15-7-4-8-16(21-15)27-17-11-12(9-10-20-18(24)25)22-23(17)14-6-3-2-5-13(14)19/h2-8,11,20H,9-10H2,1H3,(H,24,25)
InChIKeyHMFJMZRGQSNOGY-UHFFFAOYSA-N
MW404.88 g/mol
LogP3.89
Rot. Bonds7

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

2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid (PubChem CID 68748406) has the molecular formula C18H17ClN4O3S and a molecular weight of 404.88 g/mol. Its IUPAC name is 2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid
PubChem CID68748406
Molecular FormulaC18H17ClN4O3S
Molecular Weight404.88 g/mol
Exact Mass404.07
IUPAC Name2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid
SMILESCOc1cccc(Sc2cc(CCNC(=O)O)nn2-c2ccccc2Cl)n1
InChIInChI=1S/C18H17ClN4O3S/c1-26-15-7-4-8-16(21-15)27-17-11-12(9-10-20-18(24)25)22-23(17)14-6-3-2-5-13(14)19/h2-8,11,20H,9-10H2,1H3,(H,24,25)
InChIKeyHMFJMZRGQSNOGY-UHFFFAOYSA-N
XLogP3.89
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid (CID 68748406) is 2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid is COc1cccc(Sc2cc(CCNC(=O)O)nn2-c2ccccc2Cl)n1.
What is the InChIKey of 2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid?
The InChIKey is HMFJMZRGQSNOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O3S/c1-26-15-7-4-8-16(21-15)27-17-11-12(9-10-20-18(24)25)22-23(17)14-6-3-2-5-13(14)19/h2-8,11,20H,9-10H2,1H3,(H,24,25).
What are the key properties of 2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid?
2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid has a molecular weight of 404.88 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-chlorophenyl)-5-[(6-methoxy-2-pyridinyl)sulfanyl]pyrazol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 68748406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).