4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide

C16H16BrN5O3 — CID 56571589

IUPAC4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)C1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C16H16BrN5O3/c1-8-12(13(14(18)23)21-20-8)19-15(24)9-6-7-22(16(9)25)11-5-3-2-4-10(11)17/h2-5,9H,6-7H2,1H3,(H2,18,23)(H,19,24)(H,20,21)
InChIKeyRBRYDMKSQLLHPU-UHFFFAOYSA-N
MW406.24 g/mol
LogP1.57
Rot. Bonds4

About 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide

4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 56571589) has the molecular formula C16H16BrN5O3 and a molecular weight of 406.24 g/mol. Its IUPAC name is 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID56571589
Molecular FormulaC16H16BrN5O3
Molecular Weight406.24 g/mol
Exact Mass405.04
IUPAC Name4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(N)=O)c1NC(=O)C1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C16H16BrN5O3/c1-8-12(13(14(18)23)21-20-8)19-15(24)9-6-7-22(16(9)25)11-5-3-2-4-10(11)17/h2-5,9H,6-7H2,1H3,(H2,18,23)(H,19,24)(H,20,21)
InChIKeyRBRYDMKSQLLHPU-UHFFFAOYSA-N
XLogP1.57
TPSA121.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.24
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromophenyl)-N-(4-carbamoyl-3-methylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 56517734
1-(2-bromophenyl)-2-oxo-N-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 112834285
2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119225559
N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120506040
1-(2-bromophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 71893622
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119368549
1-(2-bromophenyl)-2-oxo-N-[4-(5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-3-yl)phenyl]pyrrolidine-3-carboxamide
CID 112834583
1-(2-bromophenyl)-2-oxo-N-[2-(piperidine-1-carbonyl)phenyl]pyrrolidine-3-carboxamide
CID 55790178
3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177355
N-[2-(aminomethyl)cyclopentyl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 119604411
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363528
N-[1-(aminomethyl)cyclopentyl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119567791

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide (CID 56571589) is 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(N)=O)c1NC(=O)C1CCN(c2ccccc2Br)C1=O.
What is the InChIKey of 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is RBRYDMKSQLLHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5O3/c1-8-12(13(14(18)23)21-20-8)19-15(24)9-6-7-22(16(9)25)11-5-3-2-4-10(11)17/h2-5,9H,6-7H2,1H3,(H2,18,23)(H,19,24)(H,20,21).
What are the key properties of 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide?
4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 406.24 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 56571589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).