(Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile

C18H13N3O — CID 167961084

IUPAC(Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile
SMILESCc1ccccc1C(=O)/C(C#N)=C\c1ccc2[nH]ncc2c1
InChIInChI=1S/C18H13N3O/c1-12-4-2-3-5-16(12)18(22)14(10-19)8-13-6-7-17-15(9-13)11-20-21-17/h2-9,11H,1H3,(H,20,21)/b14-8-
InChIKeyDBEWWAKAOBUXFZ-ZSOIEALJSA-N
MW287.32 g/mol
LogP3.66
Rot. Bonds3

About (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile

(Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile (PubChem CID 167961084) has the molecular formula C18H13N3O and a molecular weight of 287.32 g/mol. Its IUPAC name is (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile
PubChem CID167961084
Molecular FormulaC18H13N3O
Molecular Weight287.32 g/mol
Exact Mass287.11
IUPAC Name(Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile
SMILESCc1ccccc1C(=O)/C(C#N)=C\c1ccc2[nH]ncc2c1
InChIInChI=1S/C18H13N3O/c1-12-4-2-3-5-16(12)18(22)14(10-19)8-13-6-7-17-15(9-13)11-20-21-17/h2-9,11H,1H3,(H,20,21)/b14-8-
InChIKeyDBEWWAKAOBUXFZ-ZSOIEALJSA-N
XLogP3.66
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide
CID 67207778
(Z)-2-fluoro-3-(1H-indazol-5-yl)prop-2-enenitrile
CID 119090550
(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile
CID 163936740
1H-indazole-5-carbaldehyde;(E)-3-(1H-indazol-5-yl)-2-(pyrrolidine-1-carbonyl)prop-2-enenitrile;3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 158890899
(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
CID 9337235
(E)-3-(3,4-dimethoxyphenyl)-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336292
(E)-2-(2-methyl-1H-indole-3-carbonyl)-3-naphthalen-2-ylprop-2-enenitrile
CID 7912469
5-[5-(2-methylphenyl)hexa-1,5-dien-2-yl]-1H-indazole
CID 139563240
(E)-2-(2-methoxybenzoyl)-3-(4-methyl-3-nitrophenyl)prop-2-enenitrile
CID 9336518
(Z)-3-(3-methoxyphenyl)-2-(4-methyl-1H-indole-3-carbonyl)prop-2-enenitrile
CID 74766365
(E)-3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]-3-methylphenyl]prop-2-enoic acid
CID 56941964
N-cyano-1H-indazole-5-carboxamide
CID 79195271

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile (CID 167961084) is (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile is Cc1ccccc1C(=O)/C(C#N)=C\c1ccc2[nH]ncc2c1.
What is the InChIKey of (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile?
The InChIKey is DBEWWAKAOBUXFZ-ZSOIEALJSA-N. The full InChI is InChI=1S/C18H13N3O/c1-12-4-2-3-5-16(12)18(22)14(10-19)8-13-6-7-17-15(9-13)11-20-21-17/h2-9,11H,1H3,(H,20,21)/b14-8-.
What are the key properties of (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile?
(Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile has a molecular weight of 287.32 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile is sourced from PubChem (CID 167961084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).