3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide

C21H25N5O2 — CID 31533891

IUPAC3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H25N5O2/c1-14-19(15(2)26(25-14)12-4-11-22)9-10-20(27)23-18-6-3-5-16(13-18)21(28)24-17-7-8-17/h3,5-6,13,17H,4,7-10,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyJOTDFYDBEJGOKT-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.88
Rot. Bonds8

About 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide

3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide (PubChem CID 31533891) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide.

Molecular Properties

Compound Name3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide
PubChem CID31533891
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)Nc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C21H25N5O2/c1-14-19(15(2)26(25-14)12-4-11-22)9-10-20(27)23-18-6-3-5-16(13-18)21(28)24-17-7-8-17/h3,5-6,13,17H,4,7-10,12H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyJOTDFYDBEJGOKT-UHFFFAOYSA-N
XLogP2.88
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[3-(diethylaminomethyl)phenyl]propanamide
CID 55632467
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3,5-dimethylphenyl)propanamide
CID 31405262
N-(3-acetamido-4-fluorophenyl)-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 55556781
3-[(2-cyanoacetyl)amino]-N-cyclopropylbenzamide
CID 168520744
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30786626
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(3-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 55889413
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 31533006
N-cyclopropyl-3-[3-(4-methylphenyl)propanoylamino]benzamide
CID 18121849
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]propanamide
CID 55946525
N'-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 46634733
3-[3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoylamino]benzamide
CID 51237592
N-[4-(benzimidazol-1-yl)phenyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 55556168

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide?
The IUPAC name of 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide (CID 31533891) is 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide.
What is the SMILES notation for 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide?
The canonical SMILES for 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide is Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide?
The InChIKey is JOTDFYDBEJGOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-14-19(15(2)26(25-14)12-4-11-22)9-10-20(27)23-18-6-3-5-16(13-18)21(28)24-17-7-8-17/h3,5-6,13,17H,4,7-10,12H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide?
3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide has a molecular weight of 379.46 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide is sourced from PubChem (CID 31533891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).