3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

C21H24N6O — CID 99188694

IUPAC3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H24N6O/c1-16-20(17(2)26(25-16)12-6-11-22)9-10-21(28)23-13-18-14-24-27(15-18)19-7-4-3-5-8-19/h3-5,7-8,14-15H,6,9-10,12-13H2,1-2H3,(H,23,28)
InChIKeyMYRCRUYCZFQIAH-UHFFFAOYSA-N
MW376.46 g/mol
LogP2.85
Rot. Bonds8

About 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide

3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (PubChem CID 99188694) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
PubChem CID99188694
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)NCc1cnn(-c2ccccc2)c1
InChIInChI=1S/C21H24N6O/c1-16-20(17(2)26(25-16)12-6-11-22)9-10-21(28)23-13-18-14-24-27(15-18)19-7-4-3-5-8-19/h3-5,7-8,14-15H,6,9-10,12-13H2,1-2H3,(H,23,28)
InChIKeyMYRCRUYCZFQIAH-UHFFFAOYSA-N
XLogP2.85
TPSA88.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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3-(2-ethoxyphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
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3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(2-nitroanilino)ethyl]propanamide
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3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3,4-dimethylphenyl)sulfanylethyl]propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The IUPAC name of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide (CID 99188694) is 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide.
What is the SMILES notation for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The canonical SMILES for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)NCc1cnn(-c2ccccc2)c1.
What is the InChIKey of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
The InChIKey is MYRCRUYCZFQIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-16-20(17(2)26(25-16)12-6-11-22)9-10-21(28)23-13-18-14-24-27(15-18)19-7-4-3-5-8-19/h3-5,7-8,14-15H,6,9-10,12-13H2,1-2H3,(H,23,28).
What are the key properties of 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide?
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide has a molecular weight of 376.46 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-phenylpyrazol-4-yl)methyl]propanamide is sourced from PubChem (CID 99188694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).