2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid

C18H16ClFN4O4S — CID 87624928

IUPAC2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid
SMILESCc1c(F)cccc1-n1nc(CCNC(=O)O)cc1S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H16ClFN4O4S/c1-11-14(20)3-2-4-15(11)24-17(9-12(23-24)7-8-21-18(25)26)29(27,28)13-5-6-16(19)22-10-13/h2-6,9-10,21H,7-8H2,1H3,(H,25,26)
InChIKeyIQKSTZAHGIRSLB-UHFFFAOYSA-N
MW438.87 g/mol
LogP3.01
Rot. Bonds6

About 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid

2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid (PubChem CID 87624928) has the molecular formula C18H16ClFN4O4S and a molecular weight of 438.87 g/mol. Its IUPAC name is 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid
PubChem CID87624928
Molecular FormulaC18H16ClFN4O4S
Molecular Weight438.87 g/mol
Exact Mass438.06
IUPAC Name2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid
SMILESCc1c(F)cccc1-n1nc(CCNC(=O)O)cc1S(=O)(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H16ClFN4O4S/c1-11-14(20)3-2-4-15(11)24-17(9-12(23-24)7-8-21-18(25)26)29(27,28)13-5-6-16(19)22-10-13/h2-6,9-10,21H,7-8H2,1H3,(H,25,26)
InChIKeyIQKSTZAHGIRSLB-UHFFFAOYSA-N
XLogP3.01
TPSA114.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid (CID 87624928) is 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid is Cc1c(F)cccc1-n1nc(CCNC(=O)O)cc1S(=O)(=O)c1ccc(Cl)nc1.
What is the InChIKey of 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid?
The InChIKey is IQKSTZAHGIRSLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O4S/c1-11-14(20)3-2-4-15(11)24-17(9-12(23-24)7-8-21-18(25)26)29(27,28)13-5-6-16(19)22-10-13/h2-6,9-10,21H,7-8H2,1H3,(H,25,26).
What are the key properties of 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid?
2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid has a molecular weight of 438.87 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-chloro-3-pyridinyl)sulfonyl]-1-(3-fluoro-2-methylphenyl)pyrazol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 87624928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).