3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one

C20H18N4O2 — CID 155594083

IUPAC3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESCOc1cccc([C@@H](C)n2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIInChI=1S/C20H18N4O2/c1-13(14-4-3-5-17(8-14)26-2)24-12-21-19-7-6-15(9-18(19)20(24)25)16-10-22-23-11-16/h3-13H,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyWDTAOVYOPRSNQC-CYBMUJFWSA-N
MW346.39 g/mol
LogP3.40
Rot. Bonds4

About 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one

3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one (PubChem CID 155594083) has the molecular formula C20H18N4O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
PubChem CID155594083
Molecular FormulaC20H18N4O2
Molecular Weight346.39 g/mol
Exact Mass346.14
IUPAC Name3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one
SMILESCOc1cccc([C@@H](C)n2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1
InChIInChI=1S/C20H18N4O2/c1-13(14-4-3-5-17(8-14)26-2)24-12-21-19-7-6-15(9-18(19)20(24)25)16-10-22-23-11-16/h3-13H,1-2H3,(H,22,23)/t13-/m1/s1
InChIKeyWDTAOVYOPRSNQC-CYBMUJFWSA-N
XLogP3.40
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The IUPAC name of 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one (CID 155594083) is 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one.
What is the SMILES notation for 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The canonical SMILES for 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one is COc1cccc([C@@H](C)n2cnc3ccc(-c4cn[nH]c4)cc3c2=O)c1.
What is the InChIKey of 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
The InChIKey is WDTAOVYOPRSNQC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18N4O2/c1-13(14-4-3-5-17(8-14)26-2)24-12-21-19-7-6-15(9-18(19)20(24)25)16-10-22-23-11-16/h3-13H,1-2H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one?
3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one has a molecular weight of 346.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3-methoxyphenyl)ethyl]-6-(1H-pyrazol-4-yl)quinazolin-4-one is sourced from PubChem (CID 155594083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).