2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid

C14H16BrN3O2 — CID 154782643

IUPAC2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid
SMILESCc1[nH]ncc1CNC(C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2/c1-9-10(8-17-18-9)7-16-14(2,13(19)20)11-4-3-5-12(15)6-11/h3-6,8,16H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUXYGFNXWNMUOKT-UHFFFAOYSA-N
MW338.21 g/mol
LogP2.57
Rot. Bonds5

About 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid

2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid (PubChem CID 154782643) has the molecular formula C14H16BrN3O2 and a molecular weight of 338.21 g/mol. Its IUPAC name is 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid
PubChem CID154782643
Molecular FormulaC14H16BrN3O2
Molecular Weight338.21 g/mol
Exact Mass337.04
IUPAC Name2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid
SMILESCc1[nH]ncc1CNC(C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C14H16BrN3O2/c1-9-10(8-17-18-9)7-16-14(2,13(19)20)11-4-3-5-12(15)6-11/h3-6,8,16H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyUXYGFNXWNMUOKT-UHFFFAOYSA-N
XLogP2.57
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.21
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-bromophenyl)-2-(prop-2-enylamino)propanoic acid
CID 61341232
2-amino-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-phenylpropanamide
CID 62487194
2-(3-bromoanilino)-2-(3-bromophenyl)propanoic acid
CID 60993850
2,2-dimethyl-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-oxopropanoic acid
CID 82821092
2-(3-bromophenyl)-2-(2-methylanilino)propanoic acid
CID 60992588
(2R)-2-[(4-bromophenyl)methylamino]-2-phenylpropanoic acid
CID 11727351
2-(3-bromophenyl)-2-(3-fluoro-5-methylanilino)propanoic acid
CID 79044474
2-(3-bromophenyl)-2-(2-fluoroanilino)propanoic acid
CID 60994863
2-(3-bromophenyl)propan-2-ylcarbamic acid
CID 68549708
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
2-[(5-methyl-1H-pyrazol-4-yl)methylamino]acetic acid
CID 43663721
3,6-dimethyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]benzoic acid
CID 103428946

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid?
The IUPAC name of 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid (CID 154782643) is 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid is Cc1[nH]ncc1CNC(C)(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid?
The InChIKey is UXYGFNXWNMUOKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O2/c1-9-10(8-17-18-9)7-16-14(2,13(19)20)11-4-3-5-12(15)6-11/h3-6,8,16H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid?
2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid has a molecular weight of 338.21 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]propanoic acid is sourced from PubChem (CID 154782643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).