3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid

C16H18BrN3O3 — CID 119188731

IUPAC3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid
SMILESCC(C)c1cc(C(=O)NC(CC(=O)O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H18BrN3O3/c1-9(2)12-7-14(20-19-12)16(23)18-13(8-15(21)22)10-3-5-11(17)6-4-10/h3-7,9,13H,8H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyARAUWCFMQRRJPV-UHFFFAOYSA-N
MW380.24 g/mol
LogP3.24
Rot. Bonds6

About 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid

3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 119188731) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid
PubChem CID119188731
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid
SMILESCC(C)c1cc(C(=O)NC(CC(=O)O)c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H18BrN3O3/c1-9(2)12-7-14(20-19-12)16(23)18-13(8-15(21)22)10-3-5-11(17)6-4-10/h3-7,9,13H,8H2,1-2H3,(H,18,23)(H,19,20)(H,21,22)
InChIKeyARAUWCFMQRRJPV-UHFFFAOYSA-N
XLogP3.24
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-3-phenylpropanoic acid
CID 61032689
3-(4-bromophenyl)-3-[(2-propan-2-yl-1,3-thiazole-5-carbonyl)amino]propanoic acid
CID 120516133
N-(2-amino-1-naphthalen-2-ylethyl)-5-propan-2-yl-1H-pyrazole-3-carboxamide;hydrochloride
CID 120567632
3-(4-bromophenyl)-3-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]propanoic acid
CID 119188760
3-(4-fluorophenyl)-3-[[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]amino]propanoic acid
CID 72844694
N-(1-anilino-1-oxopropan-2-yl)-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 56787958
N-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 124863305
N-[(2R)-1-(cyclopropylamino)-1-oxo-3-phenylpropan-2-yl]-5-propan-2-yl-1H-pyrazole-3-carboxamide
CID 95289681
3-(4-bromophenyl)-3-(2-methylpentanoylamino)propanoic acid
CID 119188774
4-bromo-N-(5-propan-2-yl-1H-pyrazol-3-yl)benzamide
CID 5330993
(3R)-3-(4-bromophenyl)-3-(3-methoxypropanoylamino)propanoic acid
CID 97324036
3-(4-bromophenyl)-3-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]propanoic acid
CID 119188757

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid (CID 119188731) is 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid is CC(C)c1cc(C(=O)NC(CC(=O)O)c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid?
The InChIKey is ARAUWCFMQRRJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-9(2)12-7-14(20-19-12)16(23)18-13(8-15(21)22)10-3-5-11(17)6-4-10/h3-7,9,13H,8H2,1-2H3,(H,18,23)(H,19,20)(H,21,22).
What are the key properties of 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid?
3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 380.24 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119188731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).