(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide

C18H21N5O3 — CID 97456253

IUPAC(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(C)n([C@@H]2CCN(C(=O)Nc3ccc4c(c3)OCC(=O)N4)C2)n1
InChIInChI=1S/C18H21N5O3/c1-11-7-12(2)23(21-11)14-5-6-22(9-14)18(25)19-13-3-4-15-16(8-13)26-10-17(24)20-15/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,19,25)(H,20,24)/t14-/m1/s1
InChIKeyKBSQMPBGFZHJKV-CQSZACIVSA-N
MW355.40 g/mol
LogP2.31
Rot. Bonds2

About (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide

(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide (PubChem CID 97456253) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
PubChem CID97456253
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide
SMILESCc1cc(C)n([C@@H]2CCN(C(=O)Nc3ccc4c(c3)OCC(=O)N4)C2)n1
InChIInChI=1S/C18H21N5O3/c1-11-7-12(2)23(21-11)14-5-6-22(9-14)18(25)19-13-3-4-15-16(8-13)26-10-17(24)20-15/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,19,25)(H,20,24)/t14-/m1/s1
InChIKeyKBSQMPBGFZHJKV-CQSZACIVSA-N
XLogP2.31
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(1,2-benzoxazol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carboxamide
CID 97436775
(3S)-3-(3,5-dimethylpyrazol-1-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 125161273
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(6-fluoro-2-oxo-3,4-dihydro-1H-quinolin-8-yl)pyrrolidine-1-carboxamide
CID 126432771
(2S)-2-methyl-4-(2-methylphenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperazine-1-carboxamide
CID 125156301
1-cyclopentyl-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrole-2-carboxamide
CID 75448652
3-(3,5-dimethylpyrazol-1-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide
CID 72890884
(2S)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-propan-2-yl-2,5-dihydropyrrole-1-carboxamide
CID 126443130
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-(trifluoromethyl)piperidine-1-carboxamide
CID 119048714
N-(3-oxo-4H-1,4-benzoxazin-7-yl)piperidine-4-carboxamide;hydrochloride
CID 119279070
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
1-[4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]phenyl]imidazolidine-2,4-dione
CID 72895809
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 78893189

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide (CID 97456253) is (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide is Cc1cc(C)n([C@@H]2CCN(C(=O)Nc3ccc4c(c3)OCC(=O)N4)C2)n1.
What is the InChIKey of (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide?
The InChIKey is KBSQMPBGFZHJKV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-11-7-12(2)23(21-11)14-5-6-22(9-14)18(25)19-13-3-4-15-16(8-13)26-10-17(24)20-15/h3-4,7-8,14H,5-6,9-10H2,1-2H3,(H,19,25)(H,20,24)/t14-/m1/s1.
What are the key properties of (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide?
(3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide has a molecular weight of 355.40 g/mol, XLogP of 2.31, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,5-dimethylpyrazol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 97456253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).