5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

C20H13N5O2 — CID 5336217

IUPAC5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C20H13N5O2/c21-10-14(8-13-6-7-17-18(9-13)27-12-26-17)19-16(11-22)20(23)25(24-19)15-4-2-1-3-5-15/h1-9H,12,23H2/b14-8+
InChIKeyHIEBYJHCKUXTQE-RIYZIHGNSA-N
MW355.36 g/mol
LogP3.12
Rot. Bonds3

About 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile

5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (PubChem CID 5336217) has the molecular formula C20H13N5O2 and a molecular weight of 355.36 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
PubChem CID5336217
Molecular FormulaC20H13N5O2
Molecular Weight355.36 g/mol
Exact Mass355.11
IUPAC Name5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(N)c1C#N
InChIInChI=1S/C20H13N5O2/c21-10-14(8-13-6-7-17-18(9-13)27-12-26-17)19-16(11-22)20(23)25(24-19)15-4-2-1-3-5-15/h1-9H,12,23H2/b14-8+
InChIKeyHIEBYJHCKUXTQE-RIYZIHGNSA-N
XLogP3.12
TPSA109.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile (CID 5336217) is 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is N#C/C(=C\c1ccc2c(c1)OCO2)c1nn(-c2ccccc2)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
The InChIKey is HIEBYJHCKUXTQE-RIYZIHGNSA-N. The full InChI is InChI=1S/C20H13N5O2/c21-10-14(8-13-6-7-17-18(9-13)27-12-26-17)19-16(11-22)20(23)25(24-19)15-4-2-1-3-5-15/h1-9H,12,23H2/b14-8+.
What are the key properties of 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile has a molecular weight of 355.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-(1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile is sourced from PubChem (CID 5336217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).