4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide

C17H14N4O3S — CID 71578723

IUPAC4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
SMILESN#Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14N4O3S/c18-10-12-1-3-13(4-2-12)17-9-14(11-22)20-21(17)15-5-7-16(8-6-15)25(19,23)24/h1-9,22H,11H2,(H2,19,23,24)
InChIKeyFFMSHTGPYOSHOE-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.55
Rot. Bonds4

About 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 71578723) has the molecular formula C17H14N4O3S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID71578723
Molecular FormulaC17H14N4O3S
Molecular Weight354.39 g/mol
Exact Mass354.08
IUPAC Name4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
SMILESN#Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C17H14N4O3S/c18-10-12-1-3-13(4-2-12)17-9-14(11-22)20-21(17)15-5-7-16(8-6-15)25(19,23)24/h1-9,22H,11H2,(H2,19,23,24)
InChIKeyFFMSHTGPYOSHOE-UHFFFAOYSA-N
XLogP1.55
TPSA122.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4'-Hydroxycelecoxib
CID 9908776
2-Hydroxymethyl-4-(5-m-tolyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 9822883
4-(5-(4-chlorophenyl)-3-hydroxymethyl-1H-pyrazol-1-yl]benzenesulfonamide
CID 9947165
4-(3-Hydroxymethyl-5-phenyl-pyrazol-1-yl)-benzenesulfonamide
CID 10471772
4-[4-Chloro-5-(4-chloro-phenyl)-3-hydroxymethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10644539
4-[5-(4-Bromophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide
CID 22316829
2-Hydroxymethyl-4-(5-p-tolyl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 44364629
3-[3-(Hydroxymethyl)-5-phenylpyrazol-1-yl]benzenesulfonamide
CID 67662627
4-(3-Hydroxymethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 68819643
4-[3-(Hydroxymethyl)-5-pyridin-3-ylpyrazol-1-yl]benzenesulfonamide
CID 71578641
4-[3-(Hydroxymethyl)-5-naphthalen-1-ylpyrazol-1-yl]benzenesulfonamide
CID 71578726
4-[3-(Hydroxymethyl)-5-naphthalen-2-ylpyrazol-1-yl]benzenesulfonamide
CID 71578808

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide (CID 71578723) is 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide is N#Cc1ccc(-c2cc(CO)nn2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is FFMSHTGPYOSHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3S/c18-10-12-1-3-13(4-2-12)17-9-14(11-22)20-21(17)15-5-7-16(8-6-15)25(19,23)24/h1-9,22H,11H2,(H2,19,23,24).
What are the key properties of 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 354.39 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)-3-(hydroxymethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 71578723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).