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

C18H14FN5O4S — CID 66697804

IUPAC[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(S(=O)(=O)c2cccc(C#N)c2)n(-c2cccnc2F)n1)C(=O)O
InChIInChI=1S/C18H14FN5O4S/c1-23(18(25)26)11-13-9-16(24(22-13)15-6-3-7-21-17(15)19)29(27,28)14-5-2-4-12(8-14)10-20/h2-9H,11H2,1H3,(H,25,26)
InChIKeyGQUSSEXVKJZQJM-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.22
Rot. Bonds5

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

[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid (PubChem CID 66697804) has the molecular formula C18H14FN5O4S and a molecular weight of 415.41 g/mol. Its IUPAC name is [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid
PubChem CID66697804
Molecular FormulaC18H14FN5O4S
Molecular Weight415.41 g/mol
Exact Mass415.08
IUPAC Name[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(S(=O)(=O)c2cccc(C#N)c2)n(-c2cccnc2F)n1)C(=O)O
InChIInChI=1S/C18H14FN5O4S/c1-23(18(25)26)11-13-9-16(24(22-13)15-6-3-7-21-17(15)19)29(27,28)14-5-2-4-12(8-14)10-20/h2-9H,11H2,1H3,(H,25,26)
InChIKeyGQUSSEXVKJZQJM-UHFFFAOYSA-N
XLogP2.22
TPSA129.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid?
The IUPAC name of [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid (CID 66697804) is [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid?
The canonical SMILES for [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid is CN(Cc1cc(S(=O)(=O)c2cccc(C#N)c2)n(-c2cccnc2F)n1)C(=O)O.
What is the InChIKey of [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid?
The InChIKey is GQUSSEXVKJZQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FN5O4S/c1-23(18(25)26)11-13-9-16(24(22-13)15-6-3-7-21-17(15)19)29(27,28)14-5-2-4-12(8-14)10-20/h2-9H,11H2,1H3,(H,25,26).
What are the key properties of [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid?
[5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid has a molecular weight of 415.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-cyanophenyl)sulfonyl-1-(2-fluoro-3-pyridinyl)pyrazol-3-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 66697804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).