3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile

C21H14N6 — CID 136880511

IUPAC3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C/c1c[nH]c2ccccc12)c1c(C#N)c(N)nn1-c1ccccc1
InChIInChI=1S/C21H14N6/c22-11-14(10-15-13-25-19-9-5-4-8-17(15)19)20-18(12-23)21(24)26-27(20)16-6-2-1-3-7-16/h1-10,13,25H,(H2,24,26)/b14-10-
InChIKeyXNVCUEHSMGLKPT-UVTDQMKNSA-N
MW350.39 g/mol
LogP3.87
Rot. Bonds3

About 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile

3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 136880511) has the molecular formula C21H14N6 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID136880511
Molecular FormulaC21H14N6
Molecular Weight350.39 g/mol
Exact Mass350.13
IUPAC Name3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C/c1c[nH]c2ccccc12)c1c(C#N)c(N)nn1-c1ccccc1
InChIInChI=1S/C21H14N6/c22-11-14(10-15-13-25-19-9-5-4-8-17(15)19)20-18(12-23)21(24)26-27(20)16-6-2-1-3-7-16/h1-10,13,25H,(H2,24,26)/b14-10-
InChIKeyXNVCUEHSMGLKPT-UVTDQMKNSA-N
XLogP3.87
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 2974830
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CID 3893073
(E)-3-(1H-indol-3-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374759
6-amino-4-(1H-indol-3-yl)-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-5-carbonitrile
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5-amino-3-[1-cyano-2-(2-fluorophenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 2851488
(Z)-2-(4-cyclopropyl-1,3-thiazol-2-yl)-3-(1H-indol-3-yl)prop-2-enenitrile
CID 135976063
2-cyano-3-(1H-indol-3-yl)-N-phenylprop-2-enamide
CID 959247
2-(1H-indol-3-yl)-3-phenylprop-2-enenitrile
CID 66640851
5-amino-3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5287070
5-amino-3-[(Z)-1-cyano-2-[2-(trifluoromethyl)phenyl]ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5334314
5-amino-3-[(E)-2-(1-benzylindol-3-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92858123
5-amino-3-[1-cyano-2-(1,3-diphenylpyrazol-4-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 4704577

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile (CID 136880511) is 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C/c1c[nH]c2ccccc12)c1c(C#N)c(N)nn1-c1ccccc1.
What is the InChIKey of 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is XNVCUEHSMGLKPT-UVTDQMKNSA-N. The full InChI is InChI=1S/C21H14N6/c22-11-14(10-15-13-25-19-9-5-4-8-17(15)19)20-18(12-23)21(24)26-27(20)16-6-2-1-3-7-16/h1-10,13,25H,(H2,24,26)/b14-10-.
What are the key properties of 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile?
3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 350.39 g/mol, XLogP of 3.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(E)-1-cyano-2-(1H-indol-3-yl)ethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 136880511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).