2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C20H26N4O — CID 166596467

IUPAC2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCn1nc(-c2ccccc2)cc1CCC1NC(=O)C2CCCCC2N1
InChIInChI=1S/C20H26N4O/c1-24-15(13-18(23-24)14-7-3-2-4-8-14)11-12-19-21-17-10-6-5-9-16(17)20(25)22-19/h2-4,7-8,13,16-17,19,21H,5-6,9-12H2,1H3,(H,22,25)
InChIKeyMOLJGEJZLSVFQQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP2.62
Rot. Bonds4

About 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 166596467) has the molecular formula C20H26N4O and a molecular weight of 338.45 g/mol. Its IUPAC name is 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID166596467
Molecular FormulaC20H26N4O
Molecular Weight338.45 g/mol
Exact Mass338.21
IUPAC Name2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCn1nc(-c2ccccc2)cc1CCC1NC(=O)C2CCCCC2N1
InChIInChI=1S/C20H26N4O/c1-24-15(13-18(23-24)14-7-3-2-4-8-14)11-12-19-21-17-10-6-5-9-16(17)20(25)22-19/h2-4,7-8,13,16-17,19,21H,5-6,9-12H2,1H3,(H,22,25)
InChIKeyMOLJGEJZLSVFQQ-UHFFFAOYSA-N
XLogP2.62
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 166596467) is 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is Cn1nc(-c2ccccc2)cc1CCC1NC(=O)C2CCCCC2N1.
What is the InChIKey of 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is MOLJGEJZLSVFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O/c1-24-15(13-18(23-24)14-7-3-2-4-8-14)11-12-19-21-17-10-6-5-9-16(17)20(25)22-19/h2-4,7-8,13,16-17,19,21H,5-6,9-12H2,1H3,(H,22,25).
What are the key properties of 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 338.45 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyl-3-phenylpyrazol-5-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 166596467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).