4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid

C17H23N3O2 — CID 120510085

IUPAC4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid
SMILESCc1nn(-c2ccccc2)cc1CNC(CC(C)C)C(=O)O
InChIInChI=1S/C17H23N3O2/c1-12(2)9-16(17(21)22)18-10-14-11-20(19-13(14)3)15-7-5-4-6-8-15/h4-8,11-12,16,18H,9-10H2,1-3H3,(H,21,22)
InChIKeyZDXLFQKWSKUMGQ-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.77
Rot. Bonds7

About 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid

4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid (PubChem CID 120510085) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid
PubChem CID120510085
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid
SMILESCc1nn(-c2ccccc2)cc1CNC(CC(C)C)C(=O)O
InChIInChI=1S/C17H23N3O2/c1-12(2)9-16(17(21)22)18-10-14-11-20(19-13(14)3)15-7-5-4-6-8-15/h4-8,11-12,16,18H,9-10H2,1-3H3,(H,21,22)
InChIKeyZDXLFQKWSKUMGQ-UHFFFAOYSA-N
XLogP2.77
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]-3-phenylpropanoic acid
CID 99779368
2-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]hexanoic acid
CID 120510270
(2R)-2-[(1,3-diphenylpyrazol-4-yl)methylamino]-3-methylsulfanylpropanoic acid
CID 46901840
2-methyl-3-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]propan-1-ol
CID 110905987
2-[[(1-carboxy-3-methylbutyl)amino]methyl]benzoic acid
CID 66527773
2-(furan-2-yl)-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]ethanol
CID 111470542
(1S,2R)-1-(2-fluorophenyl)-1-methoxy-N-[(3-methyl-1-phenylpyrazol-4-yl)methyl]propan-2-amine
CID 97337119
(2R)-4-methyl-2-[(5-phenylfuran-2-yl)methylamino]pentanoic acid
CID 95003395
2-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methylpentanoic acid
CID 79579169
4-methyl-2-[(1-phenyltriazole-4-carbonyl)amino]pentanoic acid
CID 119188578
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
2-(3-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 83894109

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid?
The IUPAC name of 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid (CID 120510085) is 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid?
The canonical SMILES for 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid is Cc1nn(-c2ccccc2)cc1CNC(CC(C)C)C(=O)O.
What is the InChIKey of 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid?
The InChIKey is ZDXLFQKWSKUMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12(2)9-16(17(21)22)18-10-14-11-20(19-13(14)3)15-7-5-4-6-8-15/h4-8,11-12,16,18H,9-10H2,1-3H3,(H,21,22).
What are the key properties of 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid?
4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(3-methyl-1-phenylpyrazol-4-yl)methylamino]pentanoic acid is sourced from PubChem (CID 120510085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).