(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile

C15H13N3O3 — CID 126385934

IUPAC(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)n1
InChIInChI=1S/C15H13N3O3/c1-9-5-10(2)18(17-9)15(21)12(8-16)6-11-3-4-13(19)14(20)7-11/h3-7,19-20H,1-2H3/b12-6+
InChIKeyGKEUEQTVTDNLGV-WUXMJOGZSA-N
MW283.29 g/mol
LogP2.16
Rot. Bonds2

About (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile

(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (PubChem CID 126385934) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
PubChem CID126385934
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
SMILESCc1cc(C)n(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)n1
InChIInChI=1S/C15H13N3O3/c1-9-5-10(2)18(17-9)15(21)12(8-16)6-11-3-4-13(19)14(20)7-11/h3-7,19-20H,1-2H3/b12-6+
InChIKeyGKEUEQTVTDNLGV-WUXMJOGZSA-N
XLogP2.16
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-2-cyano-3-(3,5-dimethylpyrazol-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 126384661
(E)-3-(3,5-dibromo-4-methylphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126374913
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-(2-iodophenyl)prop-2-enenitrile
CID 126393216
(E)-3-anthracen-9-yl-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382224
(E)-2-(3,5-dimethylpyrazole-1-carbonyl)-3-[3-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126386906
(Z)-3-(2,4-diethoxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126382500
(E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 82108558
2-(3,4-dihydroxybenzoyl)-3-(3,4-dihydroxyphenyl)prop-2-enenitrile
CID 2057
(E)-3-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126387429
2-[(3,4-dihydroxyphenyl)methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
CID 163008841
(Z)-2-cyano-N-[2-[[(E)-2-cyano-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 177457792
(E)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile
CID 126383239

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile (CID 126385934) is (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is Cc1cc(C)n(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)n1.
What is the InChIKey of (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
The InChIKey is GKEUEQTVTDNLGV-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-9-5-10(2)18(17-9)15(21)12(8-16)6-11-3-4-13(19)14(20)7-11/h3-7,19-20H,1-2H3/b12-6+.
What are the key properties of (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile?
(E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile has a molecular weight of 283.29 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydroxyphenyl)-2-(3,5-dimethylpyrazole-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 126385934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).