methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate

C20H15N5O3 — CID 108738023

IUPACmethyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2c(C#N)cnn2-c2ccccn2)cc1
InChIInChI=1S/C20H15N5O3/c1-28-20(27)15-8-5-14(6-9-15)7-10-18(26)24-19-16(12-21)13-23-25(19)17-4-2-3-11-22-17/h2-11,13H,1H3,(H,24,26)/b10-7+
InChIKeyPMJZOMCXRPQAIA-JXMROGBWSA-N
MW373.37 g/mol
LogP2.58
Rot. Bonds5

About methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 108738023) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID108738023
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Namemethyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)Nc2c(C#N)cnn2-c2ccccn2)cc1
InChIInChI=1S/C20H15N5O3/c1-28-20(27)15-8-5-14(6-9-15)7-10-18(26)24-19-16(12-21)13-23-25(19)17-4-2-3-11-22-17/h2-11,13H,1H3,(H,24,26)/b10-7+
InChIKeyPMJZOMCXRPQAIA-JXMROGBWSA-N
XLogP2.58
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

(E)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 108760966
(E)-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 108760960
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-ethylbutanamide
CID 108738040
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-4-(dimethylamino)benzamide
CID 108738078
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-methylbenzamide
CID 108738088
(E)-N-[4-cyano-1-(4,6-dimethylpyrimidin-2-yl)pyrazol-5-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17121190
3,6-dichloro-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-methoxybenzamide
CID 108738030
[4-[(E)-3-[(4-cyano-1-quinolin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 108769379
3-cyano-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)benzamide
CID 108738179
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-2-(4-propan-2-ylphenoxy)propanamide
CID 108761002
1-acetyl-N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)piperidine-4-carboxamide
CID 108738120
N-(4-cyano-1-pyridin-2-ylpyrazol-5-yl)-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 108760984

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate (CID 108738023) is methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)Nc2c(C#N)cnn2-c2ccccn2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is PMJZOMCXRPQAIA-JXMROGBWSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-28-20(27)15-8-5-14(6-9-15)7-10-18(26)24-19-16(12-21)13-23-25(19)17-4-2-3-11-22-17/h2-11,13H,1H3,(H,24,26)/b10-7+.
What are the key properties of methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 373.37 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[(4-cyano-1-pyridin-2-ylpyrazol-5-yl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 108738023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).