5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C16H12BrN5O3 — CID 5336333

IUPAC5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cc2c(cc1Br)OCO2)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C16H12BrN5O3/c17-12-5-14-13(24-8-25-14)4-9(12)3-10(6-18)15-11(7-19)16(20)22(21-15)1-2-23/h3-5,23H,1-2,8,20H2/b10-3+
InChIKeyZZGXKIIIYDZIQT-XCVCLJGOSA-N
MW402.21 g/mol
LogP1.88
Rot. Bonds4

About 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5336333) has the molecular formula C16H12BrN5O3 and a molecular weight of 402.21 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5336333
Molecular FormulaC16H12BrN5O3
Molecular Weight402.21 g/mol
Exact Mass401.01
IUPAC Name5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cc2c(cc1Br)OCO2)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C16H12BrN5O3/c17-12-5-14-13(24-8-25-14)4-9(12)3-10(6-18)15-11(7-19)16(20)22(21-15)1-2-23/h3-5,23H,1-2,8,20H2/b10-3+
InChIKeyZZGXKIIIYDZIQT-XCVCLJGOSA-N
XLogP1.88
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5336333) is 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1cc2c(cc1Br)OCO2)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is ZZGXKIIIYDZIQT-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H12BrN5O3/c17-12-5-14-13(24-8-25-14)4-9(12)3-10(6-18)15-11(7-19)16(20)22(21-15)1-2-23/h3-5,23H,1-2,8,20H2/b10-3+.
What are the key properties of 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 402.21 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-2-(6-bromo-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5336333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).