5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile

C15H14N4O2 — CID 134366086

IUPAC5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile
SMILESCNc1n[nH]c(C#Cc2cc(OC)cc(OC)c2)c1C#N
InChIInChI=1S/C15H14N4O2/c1-17-15-13(9-16)14(18-19-15)5-4-10-6-11(20-2)8-12(7-10)21-3/h6-8H,1-3H3,(H2,17,18,19)
InChIKeyHPYFLMQNQCQRLG-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.74
Rot. Bonds3

About 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile

5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile (PubChem CID 134366086) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile
PubChem CID134366086
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile
SMILESCNc1n[nH]c(C#Cc2cc(OC)cc(OC)c2)c1C#N
InChIInChI=1S/C15H14N4O2/c1-17-15-13(9-16)14(18-19-15)5-4-10-6-11(20-2)8-12(7-10)21-3/h6-8H,1-3H3,(H2,17,18,19)
InChIKeyHPYFLMQNQCQRLG-UHFFFAOYSA-N
XLogP1.74
TPSA82.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile (CID 134366086) is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile is CNc1n[nH]c(C#Cc2cc(OC)cc(OC)c2)c1C#N.
What is the InChIKey of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile?
The InChIKey is HPYFLMQNQCQRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-17-15-13(9-16)14(18-19-15)5-4-10-6-11(20-2)8-12(7-10)21-3/h6-8H,1-3H3,(H2,17,18,19).
What are the key properties of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile?
5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile has a molecular weight of 282.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 134366086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).