(2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one

C18H16N4O2 — CID 35957655

IUPAC(2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc(-c2[nH]ncc2[C@@H]2NC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C18H16N4O2/c1-24-12-8-6-11(7-9-12)16-14(10-19-22-16)17-20-15-5-3-2-4-13(15)18(23)21-17/h2-10,17,20H,1H3,(H,19,22)(H,21,23)/t17-/m0/s1
InChIKeyDJTWHXVOJQTXKS-KRWDZBQOSA-N
MW320.35 g/mol
LogP2.94
Rot. Bonds3

About (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one

(2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one (PubChem CID 35957655) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name(2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
PubChem CID35957655
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name(2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one
SMILESCOc1ccc(-c2[nH]ncc2[C@@H]2NC(=O)c3ccccc3N2)cc1
InChIInChI=1S/C18H16N4O2/c1-24-12-8-6-11(7-9-12)16-14(10-19-22-16)17-20-15-5-3-2-4-13(15)18(23)21-17/h2-10,17,20H,1H3,(H,19,22)(H,21,23)/t17-/m0/s1
InChIKeyDJTWHXVOJQTXKS-KRWDZBQOSA-N
XLogP2.94
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
The IUPAC name of (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one (CID 35957655) is (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one.
What is the SMILES notation for (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
The canonical SMILES for (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one is COc1ccc(-c2[nH]ncc2[C@@H]2NC(=O)c3ccccc3N2)cc1.
What is the InChIKey of (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
The InChIKey is DJTWHXVOJQTXKS-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-24-12-8-6-11(7-9-12)16-14(10-19-22-16)17-20-15-5-3-2-4-13(15)18(23)21-17/h2-10,17,20H,1H3,(H,19,22)(H,21,23)/t17-/m0/s1.
What are the key properties of (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one?
(2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one has a molecular weight of 320.35 g/mol, XLogP of 2.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2,3-dihydro-1H-quinazolin-4-one is sourced from PubChem (CID 35957655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).