2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid

C17H18BrN3O3 — CID 119225220

IUPAC2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2)C(=O)O
InChIInChI=1S/C17H18BrN3O3/c1-10(17(23)24)19-16(22)15-13-4-2-3-5-14(13)21(20-15)12-8-6-11(18)7-9-12/h6-10H,2-5H2,1H3,(H,19,22)(H,23,24)
InChIKeyKWEAEXJAASJRBY-UHFFFAOYSA-N
MW392.25 g/mol
LogP2.72
Rot. Bonds4

About 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid

2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid (PubChem CID 119225220) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
PubChem CID119225220
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Name2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid
SMILESCC(NC(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2)C(=O)O
InChIInChI=1S/C17H18BrN3O3/c1-10(17(23)24)19-16(22)15-13-4-2-3-5-14(13)21(20-15)12-8-6-11(18)7-9-12/h6-10H,2-5H2,1H3,(H,19,22)(H,23,24)
InChIKeyKWEAEXJAASJRBY-UHFFFAOYSA-N
XLogP2.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid with MolForge

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Related Compounds

1-(4-bromophenyl)-N-[(1S)-1-pyridin-4-ylethyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 51958984
1-phenyl-N-propan-2-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 110374225
N-(3-hydroxybutan-2-yl)-1-(4-methylphenyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 146126250
2-[[1-(2,4-dimethylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 119348886
(2R)-2-[[1-(2,4-dichlorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]propanoic acid
CID 119369877
2-[[1-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]butanoic acid
CID 119223631
N-[1-(2-methylphenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929738
1-(4-chlorophenyl)-N-(1-hydroxybutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 112841330
1-(4-fluorophenyl)-N-(1-methoxypropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 24639520
ethyl 1-(4-bromophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylate
CID 9267927
1-(4-fluorophenyl)-N-pentan-3-yl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 17499040
N-[1-(4-fluorophenyl)ethyl]-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 42929735

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid (CID 119225220) is 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid is CC(NC(=O)c1nn(-c2ccc(Br)cc2)c2c1CCCC2)C(=O)O.
What is the InChIKey of 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid?
The InChIKey is KWEAEXJAASJRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-10(17(23)24)19-16(22)15-13-4-2-3-5-14(13)21(20-15)12-8-6-11(18)7-9-12/h6-10H,2-5H2,1H3,(H,19,22)(H,23,24).
What are the key properties of 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid?
2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid has a molecular weight of 392.25 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-bromophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119225220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).