5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C16H15N5O2 — CID 5335038

IUPAC5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1
InChIInChI=1S/C16H15N5O2/c1-23-13-4-2-11(3-5-13)8-12(9-17)15-14(10-18)16(19)21(20-15)6-7-22/h2-5,8,22H,6-7,19H2,1H3/b12-8+
InChIKeyBHFIDLCUDSSBIR-XYOKQWHBSA-N
MW309.33 g/mol
LogP1.40
Rot. Bonds5

About 5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5335038) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID5335038
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESCOc1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1
InChIInChI=1S/C16H15N5O2/c1-23-13-4-2-11(3-5-13)8-12(9-17)15-14(10-18)16(19)21(20-15)6-7-22/h2-5,8,22H,6-7,19H2,1H3/b12-8+
InChIKeyBHFIDLCUDSSBIR-XYOKQWHBSA-N
XLogP1.40
TPSA120.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.40
H-Bond Donors ≤ 52
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)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5335038) is 5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is COc1ccc(/C=C(\C#N)c2nn(CCO)c(N)c2C#N)cc1.
What is the InChIKey of 5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is BHFIDLCUDSSBIR-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-23-13-4-2-11(3-5-13)8-12(9-17)15-14(10-18)16(19)21(20-15)6-7-22/h2-5,8,22H,6-7,19H2,1H3/b12-8+.
What are the key properties of 5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 309.33 g/mol, XLogP of 1.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(Z)-1-cyano-2-(4-methoxyphenyl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5335038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).