2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid

C17H20BrN3O3 — CID 119192679

IUPAC2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC(C)C)cnn1-c1cccc(Br)c1
InChIInChI=1S/C17H20BrN3O3/c1-11(2)9-20(10-16(22)23)17(24)15-8-19-21(12(15)3)14-6-4-5-13(18)7-14/h4-8,11H,9-10H2,1-3H3,(H,22,23)
InChIKeyKZMBJDNZHQZHNM-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.13
Rot. Bonds6

About 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid

2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid (PubChem CID 119192679) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
PubChem CID119192679
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC Name2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)CC(C)C)cnn1-c1cccc(Br)c1
InChIInChI=1S/C17H20BrN3O3/c1-11(2)9-20(10-16(22)23)17(24)15-8-19-21(12(15)3)14-6-4-5-13(18)7-14/h4-8,11H,9-10H2,1-3H3,(H,22,23)
InChIKeyKZMBJDNZHQZHNM-UHFFFAOYSA-N
XLogP3.13
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119232427
2-[[5-methyl-1-(3-methylphenyl)pyrazole-4-carbonyl]-propylamino]acetic acid
CID 119204742
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
CID 119202302
2-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]-ethylamino]acetic acid
CID 119206292
2-[[5-methyl-1-(6-oxo-1H-pyridazin-3-yl)pyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119193075
1-(3-chlorophenyl)-N-(2-methoxyethyl)-5-methyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 134062538
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
CID 82528327
1-(3-chlorophenyl)-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
CID 134059030
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369395
2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241465
2-[(3-methyl-1-phenylpyrazole-4-carbonyl)-(2-methylpropyl)amino]acetic acid
CID 119193123
2-[(3-methylbenzoyl)-(2-methylpropyl)amino]acetic acid
CID 55133359

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid (CID 119192679) is 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid is Cc1c(C(=O)N(CC(=O)O)CC(C)C)cnn1-c1cccc(Br)c1.
What is the InChIKey of 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid?
The InChIKey is KZMBJDNZHQZHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-11(2)9-20(10-16(22)23)17(24)15-8-19-21(12(15)3)14-6-4-5-13(18)7-14/h4-8,11H,9-10H2,1-3H3,(H,22,23).
What are the key properties of 2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid?
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid has a molecular weight of 394.27 g/mol, XLogP of 3.13, 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)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 119192679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).