(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide

C24H25N5O2 — CID 38772311

IUPAC(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C24H25N5O2/c1-17-10-12-22(31-2)18(15-17)11-13-23(30)27-14-6-9-21-20(16-25)24(26)29(28-21)19-7-4-3-5-8-19/h3-5,7-8,10-13,15H,6,9,14,26H2,1-2H3,(H,27,30)/b13-11+
InChIKeyJREWEULCRYARAP-ACCUITESSA-N
MW415.50 g/mol
LogP3.41
Rot. Bonds8

About (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 38772311) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID38772311
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C24H25N5O2/c1-17-10-12-22(31-2)18(15-17)11-13-23(30)27-14-6-9-21-20(16-25)24(26)29(28-21)19-7-4-3-5-8-19/h3-5,7-8,10-13,15H,6,9,14,26H2,1-2H3,(H,27,30)/b13-11+
InChIKeyJREWEULCRYARAP-ACCUITESSA-N
XLogP3.41
TPSA105.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(3-methylphenyl)prop-2-enamide
CID 38772287
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methoxybenzamide
CID 38784665
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-(4-chloro-2-methylphenoxy)acetamide
CID 38784773
N-[3-[5-amino-4-cyano-1-(4-methylphenyl)pyrazol-3-yl]propyl]-4,5-dimethylfuran-2-carboxamide
CID 166225208
N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-nitrobenzamide
CID 38784646
2-amino-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 166391694
2-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]acetic acid
CID 43241711
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-2-methyl-3-propylguanidine
CID 111226879
2-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111088728
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine
CID 111243435
1-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-thiophen-2-ylethyl)urea
CID 134006715
N-[2-(1H-imidazol-5-yl)ethyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 77022280

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 38772311) is (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1/C=C/C(=O)NCCCc1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is JREWEULCRYARAP-ACCUITESSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-17-10-12-22(31-2)18(15-17)11-13-23(30)27-14-6-9-21-20(16-25)24(26)29(28-21)19-7-4-3-5-8-19/h3-5,7-8,10-13,15H,6,9,14,26H2,1-2H3,(H,27,30)/b13-11+.
What are the key properties of (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 415.50 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(5-amino-4-cyano-1-phenylpyrazol-3-yl)propyl]-3-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 38772311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).