2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid

C16H18BrN3O3 — CID 119955221

IUPAC2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccn(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H18BrN3O3/c1-3-11(2)19(10-15(21)22)16(23)14-7-8-20(18-14)13-6-4-5-12(17)9-13/h4-9,11H,3,10H2,1-2H3,(H,21,22)
InChIKeyPCOIFLYQMVZAFF-UHFFFAOYSA-N
MW380.24 g/mol
LogP2.96
Rot. Bonds6

About 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid

2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid (PubChem CID 119955221) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid
PubChem CID119955221
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1ccn(-c2cccc(Br)c2)n1
InChIInChI=1S/C16H18BrN3O3/c1-3-11(2)19(10-15(21)22)16(23)14-7-8-20(18-14)13-6-4-5-12(17)9-13/h4-9,11H,3,10H2,1-2H3,(H,21,22)
InChIKeyPCOIFLYQMVZAFF-UHFFFAOYSA-N
XLogP2.96
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189688
N-(3-amino-4-methylpentyl)-1-(3-bromophenyl)-N-methylpyrazole-3-carboxamide;hydrochloride
CID 119661346
N-(3-aminobutyl)-1-(3-bromophenyl)pyrazole-3-carboxamide;hydrochloride
CID 119499693
2-[butan-2-yl-(2,4-dibromobenzoyl)amino]acetic acid
CID 107937793
2-[butan-2-yl-(2,5-dibromobenzoyl)amino]acetic acid
CID 114367924
N-[(3-bromophenyl)methyl]-1-phenylpyrazole-3-carboxamide
CID 55651159
1-(3-bromophenyl)-N-[3-(methylamino)propyl]pyrazole-3-carboxamide;hydrochloride
CID 119434260
2-[3-(3-bromophenyl)propanoyl-butan-2-ylamino]acetic acid
CID 60830103
1-(3-bromophenyl)-N-methyl-N-pyrrolidin-3-ylpyrazole-3-carboxamide
CID 119554751
2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178739
2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119189144
2-[(1-methylpyrazole-3-carbonyl)-propan-2-ylamino]acetic acid
CID 103116547

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid (CID 119955221) is 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1ccn(-c2cccc(Br)c2)n1.
What is the InChIKey of 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid?
The InChIKey is PCOIFLYQMVZAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-3-11(2)19(10-15(21)22)16(23)14-7-8-20(18-14)13-6-4-5-12(17)9-13/h4-9,11H,3,10H2,1-2H3,(H,21,22).
What are the key properties of 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid?
2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid has a molecular weight of 380.24 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)pyrazole-3-carbonyl]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 119955221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).