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

C18H14FN5O4S — CID 66697805

IUPAC2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
SMILESN#Cc1cccc(S(=O)(=O)c2cc(CCNC(=O)O)nn2-c2cccnc2F)c1
InChIInChI=1S/C18H14FN5O4S/c19-17-15(5-2-7-21-17)24-16(10-13(23-24)6-8-22-18(25)26)29(27,28)14-4-1-3-12(9-14)11-20/h1-5,7,9-10,22H,6,8H2,(H,25,26)
InChIKeyBZTMFKXREKESCR-UHFFFAOYSA-N
MW415.41 g/mol
LogP1.92
Rot. Bonds6

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

2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid (PubChem CID 66697805) has the molecular formula C18H14FN5O4S and a molecular weight of 415.41 g/mol. Its IUPAC name is 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
PubChem CID66697805
Molecular FormulaC18H14FN5O4S
Molecular Weight415.41 g/mol
Exact Mass415.08
IUPAC Name2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid
SMILESN#Cc1cccc(S(=O)(=O)c2cc(CCNC(=O)O)nn2-c2cccnc2F)c1
InChIInChI=1S/C18H14FN5O4S/c19-17-15(5-2-7-21-17)24-16(10-13(23-24)6-8-22-18(25)26)29(27,28)14-4-1-3-12(9-14)11-20/h1-5,7,9-10,22H,6,8H2,(H,25,26)
InChIKeyBZTMFKXREKESCR-UHFFFAOYSA-N
XLogP1.92
TPSA137.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
The IUPAC name of 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid (CID 66697805) is 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid.
What is the SMILES notation for 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
The canonical SMILES for 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid is N#Cc1cccc(S(=O)(=O)c2cc(CCNC(=O)O)nn2-c2cccnc2F)c1.
What is the InChIKey of 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
The InChIKey is BZTMFKXREKESCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O4S/c19-17-15(5-2-7-21-17)24-16(10-13(23-24)6-8-22-18(25)26)29(27,28)14-4-1-3-12(9-14)11-20/h1-5,7,9-10,22H,6,8H2,(H,25,26).
What are the key properties of 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid?
2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid has a molecular weight of 415.41 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]ethylcarbamic acid is sourced from PubChem (CID 66697805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).