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

C16H12ClN5O3 — CID 5287168

IUPAC5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C16H12ClN5O3/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+
InChIKeyVBWVEUWEXZCCDU-XCVCLJGOSA-N
MW357.76 g/mol
LogP1.78
Rot. Bonds4

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

5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5287168) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5287168
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C16H12ClN5O3/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+
InChIKeyVBWVEUWEXZCCDU-XCVCLJGOSA-N
XLogP1.78
TPSA130.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 51.78
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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Related Compounds

5-amino-3-[(Z)-1-cyano-2-(7-methoxy-1,3-benzodioxol-5-yl)ethenyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5286853
5-amino-3-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanovinyl]-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5287167
5-Amino-3-[(1Z)-2-{3-[(2-chlorophenyl)methoxy]phenyl}-1-cyanoeth-1-EN-1-YL]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 6115375
5-amino-3-[(Z)-2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5290575
Cambridge id 5682737
CID 5336333
5-Amino-3-[2-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 3611218
5-amino-3-(1-cyano-2-{2-[(2,4-dichlorobenzyl)oxy]-3-methoxyphenyl}vinyl)-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5286781
5-amino-3-[(Z)-2-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5286800
5-amino-3-[(Z)-2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5287377
5-amino-3-[1-cyano-2-(4-ethoxy-3-methoxyphenyl)vinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5287378
5-amino-3-[(Z)-2-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5289968
5-amino-3-[(Z)-2-{4-[(4-chlorobenzyl)oxy]-3-ethoxyphenyl}-1-cyanoethenyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5290596

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5287168) is 5-amino-3-[(Z)-2-(6-chloro-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-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#C/C(=C\c1cc2c(cc1Cl)OCO2)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is VBWVEUWEXZCCDU-XCVCLJGOSA-N. The full InChI is InChI=1S/C16H12ClN5O3/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-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 357.76 g/mol, XLogP of 1.78, 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-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5287168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).