2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide

C20H17FN4O3S — CID 67646283

IUPAC2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
SMILESCC=Cn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(OC)c(F)c2)c1C#N
InChIInChI=1S/C20H17FN4O3S/c1-3-10-25-16(12-22)19(13-8-9-17(28-2)15(21)11-13)20(24-25)14-6-4-5-7-18(14)29(23,26)27/h3-11H,1-2H3,(H2,23,26,27)
InChIKeyDPVDDVACMUWOAW-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.37
Rot. Bonds5

About 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide

2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide (PubChem CID 67646283) has the molecular formula C20H17FN4O3S and a molecular weight of 412.45 g/mol. Its IUPAC name is 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
PubChem CID67646283
Molecular FormulaC20H17FN4O3S
Molecular Weight412.45 g/mol
Exact Mass412.10
IUPAC Name2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide
SMILESCC=Cn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(OC)c(F)c2)c1C#N
InChIInChI=1S/C20H17FN4O3S/c1-3-10-25-16(12-22)19(13-8-9-17(28-2)15(21)11-13)20(24-25)14-6-4-5-7-18(14)29(23,26)27/h3-11H,1-2H3,(H2,23,26,27)
InChIKeyDPVDDVACMUWOAW-UHFFFAOYSA-N
XLogP3.37
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
The IUPAC name of 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide (CID 67646283) is 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
The canonical SMILES for 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide is CC=Cn1nc(-c2ccccc2S(N)(=O)=O)c(-c2ccc(OC)c(F)c2)c1C#N.
What is the InChIKey of 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
The InChIKey is DPVDDVACMUWOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O3S/c1-3-10-25-16(12-22)19(13-8-9-17(28-2)15(21)11-13)20(24-25)14-6-4-5-7-18(14)29(23,26)27/h3-11H,1-2H3,(H2,23,26,27).
What are the key properties of 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide?
2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide has a molecular weight of 412.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-4-(3-fluoro-4-methoxyphenyl)-1-prop-1-enylpyrazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 67646283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).