2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one

C16H14N4O — CID 144927204

IUPAC2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one
SMILESCCc1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)[nH]1
InChIInChI=1S/C16H14N4O/c1-3-14-18-13-6-4-5-12(15(13)16(21)19-14)8-7-11-9-17-20(2)10-11/h4-6,9-10H,3H2,1-2H3,(H,18,19,21)
InChIKeyKQBWKPOALBECTI-UHFFFAOYSA-N
MW278.31 g/mol
LogP1.62
Rot. Bonds1

About 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one

2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one (PubChem CID 144927204) has the molecular formula C16H14N4O and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one
PubChem CID144927204
Molecular FormulaC16H14N4O
Molecular Weight278.31 g/mol
Exact Mass278.12
IUPAC Name2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one
SMILESCCc1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)[nH]1
InChIInChI=1S/C16H14N4O/c1-3-14-18-13-6-4-5-12(15(13)16(21)19-14)8-7-11-9-17-20(2)10-11/h4-6,9-10H,3H2,1-2H3,(H,18,19,21)
InChIKeyKQBWKPOALBECTI-UHFFFAOYSA-N
XLogP1.62
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-3-ethyl-8-[2-(1-methylpyrazol-4-yl)ethynyl]isoquinolin-1-one
CID 144824874
2-aminopyrazolo[1,5-a]pyridine-3-carboxamide;2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one
CID 145415578
2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3-phenylquinazolin-4-one;1,6-naphthyridine-8-carboxamide
CID 144824937
2-ethyl-3-(3-fluorophenyl)-5-[2-(1-methylpyrazol-4-yl)ethynyl]quinoxaline
CID 145057336
2-methyl-N-[1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2H-isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 118032022
2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-4,5-dihydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 144824221
2-amino-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-propan-2-ylquinazolin-2-yl]ethyl]-1H-pyrazolo[1,5-a]pyrimidin-8-ium-3-carboxamide
CID 146969449
N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]quinoline-8-carboxamide
CID 118441857
3-amino-N-[(1R)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazine-2-carboxamide
CID 118004265
7-ethyl-4-[2-(1-methylpyrazol-4-yl)ethynyl]-6-phenylcinnoline
CID 145057372
8-[2-(1-cyclopropylpyrazol-4-yl)ethynyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 167067236
2-amino-5-methyl-N-[1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]-1H-pyrazolo[2,3-a]pyrimidin-8-ium-3-carboxamide
CID 147474759

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one?
The IUPAC name of 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one (CID 144927204) is 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one is CCc1nc2cccc(C#Cc3cnn(C)c3)c2c(=O)[nH]1.
What is the InChIKey of 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one?
The InChIKey is KQBWKPOALBECTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c1-3-14-18-13-6-4-5-12(15(13)16(21)19-14)8-7-11-9-17-20(2)10-11/h4-6,9-10H,3H2,1-2H3,(H,18,19,21).
What are the key properties of 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one?
2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one has a molecular weight of 278.31 g/mol, XLogP of 1.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[2-(1-methylpyrazol-4-yl)ethynyl]-3H-quinazolin-4-one is sourced from PubChem (CID 144927204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).