3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

C20H23N7O — CID 43073177

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H23N7O/c1-15-19(16(2)27(25-15)11-3-10-21)8-9-20(28)24-18-6-4-17(5-7-18)12-26-14-22-13-23-26/h4-7,13-14H,3,8-9,11-12H2,1-2H3,(H,24,28)
InChIKeyRKMDWMSEVYXMMW-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.62
Rot. Bonds8

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (PubChem CID 43073177) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
PubChem CID43073177
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(Cn2cncn2)cc1
InChIInChI=1S/C20H23N7O/c1-15-19(16(2)27(25-15)11-3-10-21)8-9-20(28)24-18-6-4-17(5-7-18)12-26-14-22-13-23-26/h4-7,13-14H,3,8-9,11-12H2,1-2H3,(H,24,28)
InChIKeyRKMDWMSEVYXMMW-UHFFFAOYSA-N
XLogP2.62
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30786626
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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
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CID 55556168
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-fluoro-4-pyrrolidin-1-ylphenyl)propanamide
CID 55889413
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 31533797
3-[3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanoylamino]-N-cyclopropylbenzamide
CID 31533891
4-amino-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]pentanamide;dihydrochloride
CID 120564502
3-oxo-3-[4-(1,2,4-triazol-1-ylmethyl)anilino]propanoic acid
CID 62229939
N-[3-benzyl-5-(4-fluorophenyl)imidazol-4-yl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide (CID 43073177) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)Nc1ccc(Cn2cncn2)cc1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
The InChIKey is RKMDWMSEVYXMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-15-19(16(2)27(25-15)11-3-10-21)8-9-20(28)24-18-6-4-17(5-7-18)12-26-14-22-13-23-26/h4-7,13-14H,3,8-9,11-12H2,1-2H3,(H,24,28).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide has a molecular weight of 377.45 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 43073177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).