2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide

C21H22N4O4S — CID 140929086

IUPAC2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)NC(=O)c1ccccc1-n1cc(-c2cn(C)c(=O)cc2C2CC2)cn1
InChIInChI=1S/C21H22N4O4S/c1-3-30(28,29)23-21(27)16-6-4-5-7-19(16)25-12-15(11-22-25)18-13-24(2)20(26)10-17(18)14-8-9-14/h4-7,10-14H,3,8-9H2,1-2H3,(H,23,27)
InChIKeyBJQOLJWCFFVSBX-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.19
Rot. Bonds6

About 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide

2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide (PubChem CID 140929086) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide.

Molecular Properties

Compound Name2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide
PubChem CID140929086
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC Name2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)NC(=O)c1ccccc1-n1cc(-c2cn(C)c(=O)cc2C2CC2)cn1
InChIInChI=1S/C21H22N4O4S/c1-3-30(28,29)23-21(27)16-6-4-5-7-19(16)25-12-15(11-22-25)18-13-24(2)20(26)10-17(18)14-8-9-14/h4-7,10-14H,3,8-9H2,1-2H3,(H,23,27)
InChIKeyBJQOLJWCFFVSBX-UHFFFAOYSA-N
XLogP2.19
TPSA103.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide?
The IUPAC name of 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide (CID 140929086) is 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide.
What is the SMILES notation for 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide?
The canonical SMILES for 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide is CCS(=O)(=O)NC(=O)c1ccccc1-n1cc(-c2cn(C)c(=O)cc2C2CC2)cn1.
What is the InChIKey of 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide?
The InChIKey is BJQOLJWCFFVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c1-3-30(28,29)23-21(27)16-6-4-5-7-19(16)25-12-15(11-22-25)18-13-24(2)20(26)10-17(18)14-8-9-14/h4-7,10-14H,3,8-9H2,1-2H3,(H,23,27).
What are the key properties of 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide?
2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide has a molecular weight of 426.50 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclopropyl-1-methyl-6-oxo-3-pyridinyl)pyrazol-1-yl]-N-ethylsulfonylbenzamide is sourced from PubChem (CID 140929086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).