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

C18H22N4O2 — CID 142303978

IUPAC5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane
SMILESCCC.CNc1n[nH]c(C#Cc2cc(OC)cc(OC)c2)c1C#N
InChIInChI=1S/C15H14N4O2.C3H8/c1-17-15-13(9-16)14(18-19-15)5-4-10-6-11(20-2)8-12(7-10)21-3;1-3-2/h6-8H,1-3H3,(H2,17,18,19);3H2,1-2H3
InChIKeyDHMHFZYMLQDYRI-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.16
Rot. Bonds3

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

5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane (PubChem CID 142303978) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane.

Molecular Properties

Compound Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane
PubChem CID142303978
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane
SMILESCCC.CNc1n[nH]c(C#Cc2cc(OC)cc(OC)c2)c1C#N
InChIInChI=1S/C15H14N4O2.C3H8/c1-17-15-13(9-16)14(18-19-15)5-4-10-6-11(20-2)8-12(7-10)21-3;1-3-2/h6-8H,1-3H3,(H2,17,18,19);3H2,1-2H3
InChIKeyDHMHFZYMLQDYRI-UHFFFAOYSA-N
XLogP3.16
TPSA82.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.16
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;propane?
The IUPAC name of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane (CID 142303978) is 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane.
What is the SMILES notation for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane?
The canonical SMILES for 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane is CCC.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;propane?
The InChIKey is DHMHFZYMLQDYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2.C3H8/c1-17-15-13(9-16)14(18-19-15)5-4-10-6-11(20-2)8-12(7-10)21-3;1-3-2/h6-8H,1-3H3,(H2,17,18,19);3H2,1-2H3.
What are the key properties of 5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane?
5-[2-(3,5-dimethoxyphenyl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carbonitrile;propane has a molecular weight of 326.40 g/mol, XLogP of 3.16, 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;propane is sourced from PubChem (CID 142303978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).