3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C20H24ClN5O — CID 76878923

IUPAC3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C20H24ClN5O/c1-15(2)13-26-20(21)18(16(3)24-26)7-8-19(27)25(11-5-9-22)14-17-6-4-10-23-12-17/h4,6-8,10,12,15H,5,11,13-14H2,1-3H3
InChIKeyDPNHPIMAUVDCEZ-UHFFFAOYSA-N
MW385.90 g/mol
LogP3.85
Rot. Bonds8

About 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 76878923) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID76878923
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1nn(CC(C)C)c(Cl)c1C=CC(=O)N(CCC#N)Cc1cccnc1
InChIInChI=1S/C20H24ClN5O/c1-15(2)13-26-20(21)18(16(3)24-26)7-8-19(27)25(11-5-9-22)14-17-6-4-10-23-12-17/h4,6-8,10,12,15H,5,11,13-14H2,1-3H3
InChIKeyDPNHPIMAUVDCEZ-UHFFFAOYSA-N
XLogP3.85
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-cyanoethyl)-3-(4-methylphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78805523
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 78792692
N,N-bis(2-amino-2-oxoethyl)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 72692248
(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[(4-methoxyphenyl)methyl]-N-methylprop-2-enamide
CID 29219576
2-amino-N-(2-cyanoethyl)-3-methyl-N-(pyridin-3-ylmethyl)pentanamide
CID 43185872
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-[(4-cyanophenyl)methyl]-N-propylprop-2-enamide
CID 134023409
(2S)-2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)butanamide
CID 79024967
N-(2-cyanoethyl)-3-(ethylamino)-2-methyl-N-(pyridin-3-ylmethyl)propanamide
CID 62851804
4-[[4-[(E)-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enoyl]piperazin-1-yl]methyl]benzonitrile
CID 31368248
N-(2-cyanoethyl)-3,5-dimethyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
CID 43582269
1-[2-cyanoethyl(pyridin-3-ylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62095546
2-amino-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)pentanamide
CID 43650188

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 76878923) is 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is Cc1nn(CC(C)C)c(Cl)c1C=CC(=O)N(CCC#N)Cc1cccnc1.
What is the InChIKey of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is DPNHPIMAUVDCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN5O/c1-15(2)13-26-20(21)18(16(3)24-26)7-8-19(27)25(11-5-9-22)14-17-6-4-10-23-12-17/h4,6-8,10,12,15H,5,11,13-14H2,1-3H3.
What are the key properties of 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 385.90 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(2-cyanoethyl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 76878923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).