3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide

C22H19N5O — CID 78651578

IUPAC3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#CC(=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)NC1CC1
InChIInChI=1S/C22H19N5O/c23-12-18(22(28)25-20-8-9-20)11-19-15-27(14-16-5-2-1-3-6-16)26-21(19)17-7-4-10-24-13-17/h1-7,10-11,13,15,20H,8-9,14H2,(H,25,28)
InChIKeyHQIDKRQIZFPKSV-UHFFFAOYSA-N
MW369.43 g/mol
LogP3.18
Rot. Bonds6

About 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide (PubChem CID 78651578) has the molecular formula C22H19N5O and a molecular weight of 369.43 g/mol. Its IUPAC name is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide.

Molecular Properties

Compound Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
PubChem CID78651578
Molecular FormulaC22H19N5O
Molecular Weight369.43 g/mol
Exact Mass369.16
IUPAC Name3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide
SMILESN#CC(=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)NC1CC1
InChIInChI=1S/C22H19N5O/c23-12-18(22(28)25-20-8-9-20)11-19-15-27(14-16-5-2-1-3-6-16)26-21(19)17-7-4-10-24-13-17/h1-7,10-11,13,15,20H,8-9,14H2,(H,25,28)
InChIKeyHQIDKRQIZFPKSV-UHFFFAOYSA-N
XLogP3.18
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-(3-methoxybenzoyl)prop-2-enenitrile
CID 74274578
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-2-cyano-N-cyclopentylprop-2-enamide
CID 51531787
1-benzyl-N-cyclopropyl-3-pyridin-3-ylpyrazole-4-carboxamide
CID 9461304
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-N-cyclohexylprop-2-enamide
CID 8862067
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 9252435
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,5-dichlorophenyl)prop-2-enamide
CID 4506840
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
3-(1-benzyl-3-phenylpyrazol-4-yl)-2-cyano-N-(2,4-dimethoxyphenyl)prop-2-enamide
CID 4505345
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 9340835
(E)-3-[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-N-butyl-2-cyanoprop-2-enamide
CID 9187736
methyl (E)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 28748473
methyl (Z)-3-[1-[(3-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 17373661

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide?
The IUPAC name of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide (CID 78651578) is 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide.
What is the SMILES notation for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide?
The canonical SMILES for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide is N#CC(=Cc1cn(Cc2ccccc2)nc1-c1cccnc1)C(=O)NC1CC1.
What is the InChIKey of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide?
The InChIKey is HQIDKRQIZFPKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N5O/c23-12-18(22(28)25-20-8-9-20)11-19-15-27(14-16-5-2-1-3-6-16)26-21(19)17-7-4-10-24-13-17/h1-7,10-11,13,15,20H,8-9,14H2,(H,25,28).
What are the key properties of 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide?
3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide has a molecular weight of 369.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-2-cyano-N-cyclopropylprop-2-enamide is sourced from PubChem (CID 78651578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).