2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid

C15H16BrN3O4 — CID 120702903

IUPAC2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cnn(-c2ccc(Br)cc2)c1)C(=O)O
InChIInChI=1S/C15H16BrN3O4/c1-23-7-6-13(15(21)22)18-14(20)10-8-17-19(9-10)12-4-2-11(16)3-5-12/h2-5,8-9,13H,6-7H2,1H3,(H,18,20)(H,21,22)
InChIKeyWWIQWPITEFEFJZ-UHFFFAOYSA-N
MW382.21 g/mol
LogP1.85
Rot. Bonds7

About 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid

2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid (PubChem CID 120702903) has the molecular formula C15H16BrN3O4 and a molecular weight of 382.21 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid
PubChem CID120702903
Molecular FormulaC15H16BrN3O4
Molecular Weight382.21 g/mol
Exact Mass381.03
IUPAC Name2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid
SMILESCOCCC(NC(=O)c1cnn(-c2ccc(Br)cc2)c1)C(=O)O
InChIInChI=1S/C15H16BrN3O4/c1-23-7-6-13(15(21)22)18-14(20)10-8-17-19(9-10)12-4-2-11(16)3-5-12/h2-5,8-9,13H,6-7H2,1H3,(H,18,20)(H,21,22)
InChIKeyWWIQWPITEFEFJZ-UHFFFAOYSA-N
XLogP1.85
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methylpentanoic acid
CID 119360980
methyl 3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-3-(4-methylphenyl)propanoate
CID 55775774
2-[(4-bromobenzoyl)amino]-3-methoxypropanoic acid
CID 81076799
N-(3-aminobutyl)-1-(4-bromophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119498873
methyl (2S)-2-[(4-bromobenzoyl)amino]-4-methoxybutanoate
CID 59948655
4-methoxy-2-(1H-pyrazole-4-carbonylamino)butanoic acid
CID 62478251
1-(4-bromophenyl)-N-[3-methylsulfanyl-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)propyl]pyrazole-4-carboxamide
CID 55772510
1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
CID 78888800
2-[(4-fluorobenzoyl)amino]-4-methoxybutanoic acid
CID 62478213
2-[(4-tert-butylbenzoyl)amino]-4-methoxybutanoic acid
CID 62478568
1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
CID 55771523
4-methoxy-2-[(1-phenylpyrazole-3-carbonyl)amino]butanoic acid
CID 120702722

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid?
The IUPAC name of 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid (CID 120702903) is 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid.
What is the SMILES notation for 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid?
The canonical SMILES for 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid is COCCC(NC(=O)c1cnn(-c2ccc(Br)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid?
The InChIKey is WWIQWPITEFEFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4/c1-23-7-6-13(15(21)22)18-14(20)10-8-17-19(9-10)12-4-2-11(16)3-5-12/h2-5,8-9,13H,6-7H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid?
2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid has a molecular weight of 382.21 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)pyrazole-4-carbonyl]amino]-4-methoxybutanoic acid is sourced from PubChem (CID 120702903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).