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

C17H23N3O2 — CID 122073188

IUPAC4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNCc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H23N3O2/c1-13(2)10-14(17(21)22)11-18-12-15-8-9-20(19-15)16-6-4-3-5-7-16/h3-9,13-14,18H,10-12H2,1-2H3,(H,21,22)
InChIKeyDADGYDBCTQNSFR-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.71
Rot. Bonds8

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

4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid (PubChem CID 122073188) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
PubChem CID122073188
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
SMILESCC(C)CC(CNCc1ccn(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C17H23N3O2/c1-13(2)10-14(17(21)22)11-18-12-15-8-9-20(19-15)16-6-4-3-5-7-16/h3-9,13-14,18H,10-12H2,1-2H3,(H,21,22)
InChIKeyDADGYDBCTQNSFR-UHFFFAOYSA-N
XLogP2.71
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[(1-phenylpyrazol-3-yl)methyl]butan-1-amine
CID 62887084
(2S)-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 83194927
4-methyl-2-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]pentanoic acid
CID 122073068
(2S)-2-[[(1S)-1-carboxy-2-(1-phenylpyrazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632923
4-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 55127369
3-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanamide
CID 103908798
2-methyl-N-[(1-phenylpyrazol-3-yl)methyl]prop-2-en-1-amine
CID 114615905
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]propanoic acid
CID 65264157
2-methyl-3-[(1-phenylpyrazol-3-yl)methylamino]butan-1-ol
CID 115897847
2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127612
(2S)-4-methyl-2-[(1-phenylpyrazole-3-carbonyl)amino]pentanoic acid
CID 119362167
2-cyclopropyl-2-[(1-phenylpyrazol-3-yl)methylamino]acetic acid
CID 62887278

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid (CID 122073188) is 4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid is CC(C)CC(CNCc1ccn(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid?
The InChIKey is DADGYDBCTQNSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-13(2)10-14(17(21)22)11-18-12-15-8-9-20(19-15)16-6-4-3-5-7-16/h3-9,13-14,18H,10-12H2,1-2H3,(H,21,22).
What are the key properties of 4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid?
4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.71, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid is sourced from PubChem (CID 122073188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).