1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea

C20H20N4O4S — CID 13224092

IUPAC1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea
SMILESCc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)n1
InChIInChI=1S/C20H20N4O4S/c1-14-12-15(2)24(22-14)19(25)17-8-10-18(11-9-17)29(27,28)23-20(26)21-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,21,23,26)
InChIKeyIHFUNIOKDHJBLT-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.38
Rot. Bonds5

About 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea

1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea (PubChem CID 13224092) has the molecular formula C20H20N4O4S and a molecular weight of 412.47 g/mol. Its IUPAC name is 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea
PubChem CID13224092
Molecular FormulaC20H20N4O4S
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea
SMILESCc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)n1
InChIInChI=1S/C20H20N4O4S/c1-14-12-15(2)24(22-14)19(25)17-8-10-18(11-9-17)29(27,28)23-20(26)21-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,21,23,26)
InChIKeyIHFUNIOKDHJBLT-UHFFFAOYSA-N
XLogP2.38
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 138756828
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CID 894979
N-[(2R)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57396468
N-butan-2-yl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57399910
3-methyl-5-[(4-methylphenyl)sulfonylamino]-N-pentan-3-yl-1-phenylpyrazole-4-carboxamide
CID 57401682
N-cyclohexyl-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide
CID 57401683
4-[(diethylamino)sulfonyl]-N-[1-(4,5-dimethyl-6-oxo-1,6-dihydropyrimidin-2-yl)-3-methyl-1H-pyrazol-5-yl]benzamide
CID 135731907
3-(3,5-dimethylpyrazol-1-yl)-N'-(2-fluorophenyl)sulfonylbenzohydrazide
CID 135298781
(3,5-dimethyl-1H-pyrazol-1-yl)(4-(pyrrolidin-1-ylsulfonyl)phenyl)methanone
CID 975014
4-({3-[(3,5-dimethyl-1H-pyrazol-1-yl)carbonyl]phenyl}sulfonyl)morpholine
CID 1526370
4-(3,5-dimethylpyrazol-1-yl)-N-[4-(dimethylsulfamoyl)phenyl]benzamide
CID 2109137
(3,5-Dimethylpyrazol-1-yl)-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
The IUPAC name of 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea (CID 13224092) is 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea.
What is the SMILES notation for 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
The canonical SMILES for 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea is Cc1cc(C)n(C(=O)c2ccc(S(=O)(=O)NC(=O)NCc3ccccc3)cc2)n1.
What is the InChIKey of 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
The InChIKey is IHFUNIOKDHJBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4S/c1-14-12-15(2)24(22-14)19(25)17-8-10-18(11-9-17)29(27,28)23-20(26)21-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H2,21,23,26).
What are the key properties of 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea?
1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea has a molecular weight of 412.47 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(3,5-dimethylpyrazole-1-carbonyl)phenyl]sulfonylurea is sourced from PubChem (CID 13224092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).