2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid

C22H33N3O3 — CID 122073256

IUPAC2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2CNCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C22H33N3O3/c1-15(2)10-17(21(26)27)12-23-13-18-14-25(22(3,4)5)24-20(18)16-8-7-9-19(11-16)28-6/h7-9,11,14-15,17,23H,10,12-13H2,1-6H3,(H,26,27)
InChIKeyIHEKTVOIZATDFX-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.15
Rot. Bonds9

About 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid

2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073256) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073256
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1cccc(-c2nn(C(C)(C)C)cc2CNCC(CC(C)C)C(=O)O)c1
InChIInChI=1S/C22H33N3O3/c1-15(2)10-17(21(26)27)12-23-13-18-14-25(22(3,4)5)24-20(18)16-8-7-9-19(11-16)28-6/h7-9,11,14-15,17,23H,10,12-13H2,1-6H3,(H,26,27)
InChIKeyIHEKTVOIZATDFX-UHFFFAOYSA-N
XLogP4.15
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid with MolForge

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Related Compounds

1-tert-butyl-3-(3-methoxyphenyl)pyrazole-4-carboxylic acid
CID 39095997
2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127612
2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073025
2-[[[2-methoxy-5-(2-methylphenyl)phenyl]methylamino]methyl]-4-methylpentanoic acid
CID 122073380
2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073257
1-[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methyl]-4-methylpiperidine-2-carboxamide
CID 154806597
2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
N-(2-hydroxypropyl)-3-(3-methoxyphenyl)-1-(4-methylphenyl)pyrazole-4-carboxamide
CID 78802788
N-[[6-(3-methoxyphenyl)-2-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 82452965
3-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-4-yl]propanoic acid
CID 39096185
methyl 4-[[[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]benzoate
CID 42512571
2-[[(2-bromo-4,6-dimethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073262

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (CID 122073256) is 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is COc1cccc(-c2nn(C(C)(C)C)cc2CNCC(CC(C)C)C(=O)O)c1.
What is the InChIKey of 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is IHEKTVOIZATDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-15(2)10-17(21(26)27)12-23-13-18-14-25(22(3,4)5)24-20(18)16-8-7-9-19(11-16)28-6/h7-9,11,14-15,17,23H,10,12-13H2,1-6H3,(H,26,27).
What are the key properties of 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 387.52 g/mol, XLogP of 4.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).