(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile

C17H12N4O — CID 163936740

IUPAC(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccc1)C(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C17H12N4O/c18-9-14(10-19-15-4-2-1-3-5-15)17(22)12-6-7-16-13(8-12)11-20-21-16/h1-8,10-11,19H,(H,20,21)/b14-10+
InChIKeyRNLOGPGHHFANMY-GXDHUFHOSA-N
MW288.31 g/mol
LogP3.27
Rot. Bonds4

About (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile

(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile (PubChem CID 163936740) has the molecular formula C17H12N4O and a molecular weight of 288.31 g/mol. Its IUPAC name is (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile
PubChem CID163936740
Molecular FormulaC17H12N4O
Molecular Weight288.31 g/mol
Exact Mass288.10
IUPAC Name(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccccc1)C(=O)c1ccc2[nH]ncc2c1
InChIInChI=1S/C17H12N4O/c18-9-14(10-19-15-4-2-1-3-5-15)17(22)12-6-7-16-13(8-12)11-20-21-16/h1-8,10-11,19H,(H,20,21)/b14-10+
InChIKeyRNLOGPGHHFANMY-GXDHUFHOSA-N
XLogP3.27
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(E)-3-anilino-2-(4-iodobenzoyl)prop-2-enenitrile
CID 11559806
3-anilino-2-(3-chlorobenzoyl)prop-2-enenitrile
CID 67024226
N-cyano-1H-indazole-5-carboxamide
CID 79195271
(Z)-3-(1H-indazol-5-yl)-2-(2-methylbenzoyl)prop-2-enenitrile
CID 167961084
N-naphthalen-2-yl-1H-indazole-5-carboxamide
CID 69422881
(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
CID 2744918
N-methyl-1H-indazole-5-carboxamide
CID 22934041
(Z)-2-cyano-N-cyclohexyl-3-(1H-indazol-6-ylamino)-N-methylprop-2-enamide
CID 108830446
(Z)-N-[(2-chlorophenyl)methyl]-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enamide
CID 108836009
N-(2-phenylethyl)-1H-indazole-5-carboxamide
CID 22933558
2-cyano-3-(1H-indazol-5-yl)-N,N-dimethylprop-2-enamide
CID 67207778
methyl 2-[[(Z)-2-cyano-3-(1H-indazol-6-ylamino)prop-2-enoyl]amino]benzoate
CID 108851620

Frequently Asked Questions

What is the IUPAC name of (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile?
The IUPAC name of (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile (CID 163936740) is (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile is N#C/C(=C\Nc1ccccc1)C(=O)c1ccc2[nH]ncc2c1.
What is the InChIKey of (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile?
The InChIKey is RNLOGPGHHFANMY-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H12N4O/c18-9-14(10-19-15-4-2-1-3-5-15)17(22)12-6-7-16-13(8-12)11-20-21-16/h1-8,10-11,19H,(H,20,21)/b14-10+.
What are the key properties of (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile?
(E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile has a molecular weight of 288.31 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-anilino-2-(1H-indazole-5-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 163936740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).