3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

C21H19BrF3N3O2 — CID 167860259

IUPAC3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCn1cc(CNC(CC(=O)O)c2ccc(C(F)(F)F)cc2)c(-c2ccccc2Br)n1
InChIInChI=1S/C21H19BrF3N3O2/c1-28-12-14(20(27-28)16-4-2-3-5-17(16)22)11-26-18(10-19(29)30)13-6-8-15(9-7-13)21(23,24)25/h2-9,12,18,26H,10-11H2,1H3,(H,29,30)
InChIKeyDUVMRPQTGGGUDC-UHFFFAOYSA-N
MW482.30 g/mol
LogP5.17
Rot. Bonds7

About 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid

3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 167860259) has the molecular formula C21H19BrF3N3O2 and a molecular weight of 482.30 g/mol. Its IUPAC name is 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID167860259
Molecular FormulaC21H19BrF3N3O2
Molecular Weight482.30 g/mol
Exact Mass481.06
IUPAC Name3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESCn1cc(CNC(CC(=O)O)c2ccc(C(F)(F)F)cc2)c(-c2ccccc2Br)n1
InChIInChI=1S/C21H19BrF3N3O2/c1-28-12-14(20(27-28)16-4-2-3-5-17(16)22)11-26-18(10-19(29)30)13-6-8-15(9-7-13)21(23,24)25/h2-9,12,18,26H,10-11H2,1H3,(H,29,30)
InChIKeyDUVMRPQTGGGUDC-UHFFFAOYSA-N
XLogP5.17
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.30
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methyl]cyclopropanamine
CID 79485221
N-[(1,3-dimethylpyrazol-4-yl)methyl]-3,3,3-trifluoro-1-phenylpropan-1-amine
CID 115767647
3-bromo-4-[[[2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]amino]methyl]benzoic acid
CID 122437712
N-[[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl]propan-2-amine
CID 79485379
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]-1-phenylpropan-1-amine
CID 83090335
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
CID 23067143
(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
(3S)-N-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]butanamide
CID 52798075
3-[(1-pyridin-3-ylpyrazole-3-carbonyl)amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 167867876
2-[1-methyl-4-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]acetic acid
CID 105423982

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 167860259) is 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is Cn1cc(CNC(CC(=O)O)c2ccc(C(F)(F)F)cc2)c(-c2ccccc2Br)n1.
What is the InChIKey of 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is DUVMRPQTGGGUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N3O2/c1-28-12-14(20(27-28)16-4-2-3-5-17(16)22)11-26-18(10-19(29)30)13-6-8-15(9-7-13)21(23,24)25/h2-9,12,18,26H,10-11H2,1H3,(H,29,30).
What are the key properties of 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid?
3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 482.30 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-bromophenyl)-1-methylpyrazol-4-yl]methylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 167860259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).