5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide

C19H19BrN4O3 — CID 75206732

IUPAC5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide
SMILESCC1Oc2ccc(NC(=O)C3CC(c4ccc(Br)cc4)NN3)cc2NC1=O
InChIInChI=1S/C19H19BrN4O3/c1-10-18(25)22-15-8-13(6-7-17(15)27-10)21-19(26)16-9-14(23-24-16)11-2-4-12(20)5-3-11/h2-8,10,14,16,23-24H,9H2,1H3,(H,21,26)(H,22,25)
InChIKeyLZGYIYNXNYQZSB-UHFFFAOYSA-N
MW431.29 g/mol
LogP2.71
Rot. Bonds3

About 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide

5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide (PubChem CID 75206732) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide
PubChem CID75206732
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC Name5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide
SMILESCC1Oc2ccc(NC(=O)C3CC(c4ccc(Br)cc4)NN3)cc2NC1=O
InChIInChI=1S/C19H19BrN4O3/c1-10-18(25)22-15-8-13(6-7-17(15)27-10)21-19(26)16-9-14(23-24-16)11-2-4-12(20)5-3-11/h2-8,10,14,16,23-24H,9H2,1H3,(H,21,26)(H,22,25)
InChIKeyLZGYIYNXNYQZSB-UHFFFAOYSA-N
XLogP2.71
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-bromophenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazolidine-3-carboxamide
CID 52978372
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopentanecarboxamide
CID 9145093
1-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyclopentane-1-carboxamide
CID 46541438
4-bromo-2-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18090700
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
3-(4-chlorophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-4-carboxamide
CID 73278654
4-bromo-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzenesulfonamide
CID 25346604
4-bromo-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1H-pyrrole-2-carboxamide
CID 18129806
5-(4-bromophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,2-oxazole-3-carboxamide
CID 35576314
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]adamantane-1-carboxamide
CID 30035082
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]propanamide
CID 42506170

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide (CID 75206732) is 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide is CC1Oc2ccc(NC(=O)C3CC(c4ccc(Br)cc4)NN3)cc2NC1=O.
What is the InChIKey of 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide?
The InChIKey is LZGYIYNXNYQZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-10-18(25)22-15-8-13(6-7-17(15)27-10)21-19(26)16-9-14(23-24-16)11-2-4-12(20)5-3-11/h2-8,10,14,16,23-24H,9H2,1H3,(H,21,26)(H,22,25).
What are the key properties of 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide?
5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide has a molecular weight of 431.29 g/mol, XLogP of 2.71, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazolidine-3-carboxamide is sourced from PubChem (CID 75206732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).