1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea

C15H14N6O3S — CID 135231073

IUPAC1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ncccn2)cc1
InChIInChI=1S/C15H14N6O3S/c22-14(18-8-11-9-19-20-10-11)21-12-2-4-13(5-3-12)25(23,24)15-16-6-1-7-17-15/h1-7,9-10H,8H2,(H,19,20)(H2,18,21,22)
InChIKeyBWNMRHANCDIBNL-UHFFFAOYSA-N
MW358.38 g/mol
LogP1.35
Rot. Bonds5

About 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea

1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea (PubChem CID 135231073) has the molecular formula C15H14N6O3S and a molecular weight of 358.38 g/mol. Its IUPAC name is 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea.

Molecular Properties

Compound Name1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea
PubChem CID135231073
Molecular FormulaC15H14N6O3S
Molecular Weight358.38 g/mol
Exact Mass358.08
IUPAC Name1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea
SMILESO=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ncccn2)cc1
InChIInChI=1S/C15H14N6O3S/c22-14(18-8-11-9-19-20-10-11)21-12-2-4-13(5-3-12)25(23,24)15-16-6-1-7-17-15/h1-7,9-10H,8H2,(H,19,20)(H2,18,21,22)
InChIKeyBWNMRHANCDIBNL-UHFFFAOYSA-N
XLogP1.35
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)pyrimidin-2-ylthio)phenyl)acetamide
CID 9924047
1-[4-(1-Methylpyrazol-4-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 66610560
(5-Ethylpyrimidin-2-yl) 4-[4-[(2-fluoro-4-methylsulfonylanilino)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 71716738
N-{4-[(2-pyrimidinylamino)sulfonyl]phenyl}-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2197372
3-[4-(1-propyl-1H-pyrazole-4-sulfonyl)phenyl]-1-(pyridin-3-ylmethyl)urea
CID 66610155
1-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(6-methylsulfonyl-3-pyridinyl)urea
CID 51082276
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 171343907
5-fluoro-4-(1-methylpyrazol-4-yl)-N-[4-(trifluoromethylsulfonyl)phenyl]pyrimidin-2-amine
CID 171354825
3-[4-(benzenesulfonyl)phenyl]-1-{[6-(1H-pyrazol-1-yl)pyridin-3-yl]methyl}urea
CID 66614044
US11452717, Example 446
CID 135222875
US11452717, Example 479
CID 135222900
US11452717, Example 482
CID 135223004

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea?
The IUPAC name of 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea (CID 135231073) is 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea.
What is the SMILES notation for 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea?
The canonical SMILES for 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea is O=C(NCc1cn[nH]c1)Nc1ccc(S(=O)(=O)c2ncccn2)cc1.
What is the InChIKey of 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea?
The InChIKey is BWNMRHANCDIBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N6O3S/c22-14(18-8-11-9-19-20-10-11)21-12-2-4-13(5-3-12)25(23,24)15-16-6-1-7-17-15/h1-7,9-10H,8H2,(H,19,20)(H2,18,21,22).
What are the key properties of 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea?
1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea has a molecular weight of 358.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrazol-4-ylmethyl)-3-(4-pyrimidin-2-ylsulfonylphenyl)urea is sourced from PubChem (CID 135231073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).