8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C18H20N4O3 — CID 95605838

IUPAC8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cnn(C[C@@H]2CCCN2C(=O)c2cccc3c2OCC(=O)N3)c1
InChIInChI=1S/C18H20N4O3/c1-12-8-19-21(9-12)10-13-4-3-7-22(13)18(24)14-5-2-6-15-17(14)25-11-16(23)20-15/h2,5-6,8-9,13H,3-4,7,10-11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeySLVFEYCGPIVONO-ZDUSSCGKSA-N
MW340.38 g/mol
LogP1.83
Rot. Bonds3

About 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 95605838) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID95605838
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESCc1cnn(C[C@@H]2CCCN2C(=O)c2cccc3c2OCC(=O)N3)c1
InChIInChI=1S/C18H20N4O3/c1-12-8-19-21(9-12)10-13-4-3-7-22(13)18(24)14-5-2-6-15-17(14)25-11-16(23)20-15/h2,5-6,8-9,13H,3-4,7,10-11H2,1H3,(H,20,23)/t13-/m0/s1
InChIKeySLVFEYCGPIVONO-ZDUSSCGKSA-N
XLogP1.83
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-dihydro-1,4-benzodioxin-5-yl-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]methanone
CID 95603400
[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 95605676
[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56779403
[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56779357
[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 95604019
(5-cyclohexyl-1H-pyrazol-4-yl)-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95607665
3-[2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-1,3-dihydroindol-2-one
CID 71932940
[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 95605722
[1-(cyclopropylmethyl)-2,5-dimethylpyrrol-3-yl]-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 56779470
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95352253
[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 129370169
1-benzofuran-2-yl-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 95351459

Frequently Asked Questions

What is the IUPAC name of 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 95605838) is 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is Cc1cnn(C[C@@H]2CCCN2C(=O)c2cccc3c2OCC(=O)N3)c1.
What is the InChIKey of 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is SLVFEYCGPIVONO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-12-8-19-21(9-12)10-13-4-3-7-22(13)18(24)14-5-2-6-15-17(14)25-11-16(23)20-15/h2,5-6,8-9,13H,3-4,7,10-11H2,1H3,(H,20,23)/t13-/m0/s1.
What are the key properties of 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 340.38 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95605838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).