6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C17H18N4O3 — CID 95330074

IUPAC6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC[C@@H]3Cn3cccn3)cc2N1
InChIInChI=1S/C17H18N4O3/c22-16-11-24-15-5-4-12(9-14(15)19-16)17(23)21-8-1-3-13(21)10-20-7-2-6-18-20/h2,4-7,9,13H,1,3,8,10-11H2,(H,19,22)/t13-/m1/s1
InChIKeyZJWNAVMLRBOSPM-CYBMUJFWSA-N
MW326.36 g/mol
LogP1.52
Rot. Bonds3

About 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 95330074) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID95330074
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCC[C@@H]3Cn3cccn3)cc2N1
InChIInChI=1S/C17H18N4O3/c22-16-11-24-15-5-4-12(9-14(15)19-16)17(23)21-8-1-3-13(21)10-20-7-2-6-18-20/h2,4-7,9,13H,1,3,8,10-11H2,(H,19,22)/t13-/m1/s1
InChIKeyZJWNAVMLRBOSPM-CYBMUJFWSA-N
XLogP1.52
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[2-(aminomethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 119631026
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95323101
6-[2-(1H-imidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 154751685
1H-indol-6-yl-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95343101
6-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95287572
(3-fluoro-4-pyrazol-1-ylphenyl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95322683
6-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 94485229
[4-[(dimethylamino)methyl]phenyl]-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95603955
[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-[4-(pyrrol-1-ylmethyl)phenyl]methanone
CID 95323660
6-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 95603781
1-methyl-4-[(2R)-2-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyridin-2-one
CID 95602712
[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 95603844

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 95330074) is 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCC[C@@H]3Cn3cccn3)cc2N1.
What is the InChIKey of 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZJWNAVMLRBOSPM-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-16-11-24-15-5-4-12(9-14(15)19-16)17(23)21-8-1-3-13(21)10-20-7-2-6-18-20/h2,4-7,9,13H,1,3,8,10-11H2,(H,19,22)/t13-/m1/s1.
What are the key properties of 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 326.36 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95330074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).