3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide

C22H22N4O4S — CID 11385092

IUPAC3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1nc(S(C)(=O)=O)c(C(=O)c2ccccc2)c1N
InChIInChI=1S/C22H22N4O4S/c1-13-8-9-15(21(28)24-16-10-11-16)12-17(13)26-20(23)18(22(25-26)31(2,29)30)19(27)14-6-4-3-5-7-14/h3-9,12,16H,10-11,23H2,1-2H3,(H,24,28)
InChIKeyMRDFLILXEIMYNW-UHFFFAOYSA-N
MW438.51 g/mol
LogP2.29
Rot. Bonds6

About 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide

3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide (PubChem CID 11385092) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
PubChem CID11385092
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-n1nc(S(C)(=O)=O)c(C(=O)c2ccccc2)c1N
InChIInChI=1S/C22H22N4O4S/c1-13-8-9-15(21(28)24-16-10-11-16)12-17(13)26-20(23)18(22(25-26)31(2,29)30)19(27)14-6-4-3-5-7-14/h3-9,12,16H,10-11,23H2,1-2H3,(H,24,28)
InChIKeyMRDFLILXEIMYNW-UHFFFAOYSA-N
XLogP2.29
TPSA124.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-(5-amino-4-benzoyl-3-piperidin-4-yloxypyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide;2,2,2-trifluoroacetic acid
CID 11273132
bis(3-(5-amino-4-benzoylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide);3-(5-amino-4-benzoylpyrazol-1-yl)-4-methylbenzoic acid;cyclopropanamine
CID 157110865
5-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]-3-methylperoxysulfanylpyrazole-4-carboxamide
CID 58088979
3-[5-amino-4-(3-chlorobenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11440828
3-[5-amino-4-(4-methoxybenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 11486097
3-[5-amino-3-(cyclohexanecarbonyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 67014695
[5-amino-1-[5-(1-aminoethenyl)-2-methylphenyl]-3-methylsulfanylpyrazol-4-yl]-phenylmethanone
CID 163629506
5-amino-N-(4-tert-butylcyclohexyl)-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carboxamide
CID 58089045
3-[5-amino-4-[3-(ethylcarbamoyl)benzoyl]imidazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 24860659
3-[5-amino-4-(3-methoxy-4-methylbenzoyl)pyrazol-1-yl]-N-cyclopropyl-4-methylbenzamide
CID 142992738
N-cyclopropyl-3-methylsulfonylbenzamide
CID 18105935
3-amino-1-[5-(cyclopropylcarbamoyl)-2-methylphenyl]pyrazole-4-carboxylic acid;pyridine-2-carboxamide
CID 67024249

Frequently Asked Questions

What is the IUPAC name of 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide (CID 11385092) is 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1nc(S(C)(=O)=O)c(C(=O)c2ccccc2)c1N.
What is the InChIKey of 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide?
The InChIKey is MRDFLILXEIMYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-13-8-9-15(21(28)24-16-10-11-16)12-17(13)26-20(23)18(22(25-26)31(2,29)30)19(27)14-6-4-3-5-7-14/h3-9,12,16H,10-11,23H2,1-2H3,(H,24,28).
What are the key properties of 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide?
3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide has a molecular weight of 438.51 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-amino-4-benzoyl-3-methylsulfonylpyrazol-1-yl)-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 11385092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).