1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea

C22H19N5O3S — CID 135223437

IUPAC1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2-c2ccncc2)cc1
InChIInChI=1S/C22H19N5O3S/c28-22(24-13-16-14-25-26-15-16)27-18-5-7-19(8-6-18)31(29,30)21-4-2-1-3-20(21)17-9-11-23-12-10-17/h1-12,14-15H,13H2,(H,25,26)(H2,24,27,28)
InChIKeyJSNDOHNNNOTKTK-UHFFFAOYSA-N
MW433.49 g/mol
LogP3.63
Rot. Bonds6

About 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea

1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea (PubChem CID 135223437) has the molecular formula C22H19N5O3S and a molecular weight of 433.49 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea
PubChem CID135223437
Molecular FormulaC22H19N5O3S
Molecular Weight433.49 g/mol
Exact Mass433.12
IUPAC Name1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2-c2ccncc2)cc1
InChIInChI=1S/C22H19N5O3S/c28-22(24-13-16-14-25-26-15-16)27-18-5-7-19(8-6-18)31(29,30)21-4-2-1-3-20(21)17-9-11-23-12-10-17/h1-12,14-15H,13H2,(H,25,26)(H2,24,27,28)
InChIKeyJSNDOHNNNOTKTK-UHFFFAOYSA-N
XLogP3.63
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea?
The IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea (CID 135223437) is 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea.
What is the SMILES notation for 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea?
The canonical SMILES for 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ccccc2-c2ccncc2)cc1.
What is the InChIKey of 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea?
The InChIKey is JSNDOHNNNOTKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O3S/c28-22(24-13-16-14-25-26-15-16)27-18-5-7-19(8-6-18)31(29,30)21-4-2-1-3-20(21)17-9-11-23-12-10-17/h1-12,14-15H,13H2,(H,25,26)(H2,24,27,28).
What are the key properties of 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea?
1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea has a molecular weight of 433.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylmethyl)-3-[4-(2-pyridin-4-ylphenyl)sulfonylphenyl]urea is sourced from PubChem (CID 135223437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).