(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate

C24H20N4O2 — CID 7755123

IUPAC(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(COC(=O)/C(C#N)=C/c2cn(CCC#N)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H20N4O2/c1-18-8-10-19(11-9-18)17-30-24(29)21(15-26)14-22-16-28(13-5-12-25)27-23(22)20-6-3-2-4-7-20/h2-4,6-11,14,16H,5,13,17H2,1H3/b21-14+
InChIKeyRPTXMGIVRIYRGK-KGENOOAVSA-N
MW396.45 g/mol
LogP4.42
Rot. Bonds7

About (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate

(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 7755123) has the molecular formula C24H20N4O2 and a molecular weight of 396.45 g/mol. Its IUPAC name is (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID7755123
Molecular FormulaC24H20N4O2
Molecular Weight396.45 g/mol
Exact Mass396.16
IUPAC Name(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(COC(=O)/C(C#N)=C/c2cn(CCC#N)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H20N4O2/c1-18-8-10-19(11-9-18)17-30-24(29)21(15-26)14-22-16-28(13-5-12-25)27-23(22)20-6-3-2-4-7-20/h2-4,6-11,14,16H,5,13,17H2,1H3/b21-14+
InChIKeyRPTXMGIVRIYRGK-KGENOOAVSA-N
XLogP4.42
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate with MolForge

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Related Compounds

3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-phenylpyrazol-1-yl]propanoic acid
CID 2389804
2-cyano-3-[1-(2-cyanoethyl)-3-(4-phenylphenyl)pyrazol-4-yl]prop-2-enethioamide
CID 2900619
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-(4-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2512413
[2-(methylamino)-2-oxoethyl] (E)-3-[3-(4-chlorophenyl)-1-(2-cyanoethyl)pyrazol-4-yl]-2-cyanoprop-2-enoate
CID 7712827
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyanoprop-2-enamide
CID 9252214
(E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]-N-cyclohexylprop-2-enamide
CID 8862067
3-[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-3-(4-fluorophenyl)pyrazol-1-yl]propanoic acid
CID 2389808
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
(E)-3-[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 9252435
3-[3-(4-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoate
CID 2389783
3-[3-(3-chlorophenyl)-4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]pyrazol-1-yl]propanoic acid
CID 2389793
3-[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-3-(4-methoxyphenyl)pyrazol-1-yl]propanoate
CID 7041410

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate (CID 7755123) is (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate is Cc1ccc(COC(=O)/C(C#N)=C/c2cn(CCC#N)nc2-c2ccccc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is RPTXMGIVRIYRGK-KGENOOAVSA-N. The full InChI is InChI=1S/C24H20N4O2/c1-18-8-10-19(11-9-18)17-30-24(29)21(15-26)14-22-16-28(13-5-12-25)27-23(22)20-6-3-2-4-7-20/h2-4,6-11,14,16H,5,13,17H2,1H3/b21-14+.
What are the key properties of (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate?
(4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 396.45 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (E)-2-cyano-3-[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 7755123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).