2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid

C22H33N3O2 — CID 122073257

IUPAC2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(Cc2ccccc2)nc1C(C)(C)C)C(=O)O
InChIInChI=1S/C22H33N3O2/c1-16(2)11-18(21(26)27)12-23-13-19-15-25(24-20(19)22(3,4)5)14-17-9-7-6-8-10-17/h6-10,15-16,18,23H,11-14H2,1-5H3,(H,26,27)
InChIKeyYGTOKMSNCWGNCI-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.07
Rot. Bonds9

About 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid

2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073257) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073257
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(Cc2ccccc2)nc1C(C)(C)C)C(=O)O
InChIInChI=1S/C22H33N3O2/c1-16(2)11-18(21(26)27)12-23-13-19-15-25(24-20(19)22(3,4)5)14-17-9-7-6-8-10-17/h6-10,15-16,18,23H,11-14H2,1-5H3,(H,26,27)
InChIKeyYGTOKMSNCWGNCI-UHFFFAOYSA-N
XLogP4.07
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073025
2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127612
2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073221
1-[(1-benzyl-3-tert-butylpyrazol-4-yl)methyl]azetidine-3-carboxylic acid
CID 122046896
2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122128147
4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
CID 122073188
2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128001
2-[[[1-tert-butyl-3-(3-methoxyphenyl)pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073256
2-[[(5-bromo-2-chlorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073184
4-methyl-2-[[(5-phenylthiophen-2-yl)methylamino]methyl]pentanoic acid
CID 122073039
4-methyl-2-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]pentanoic acid
CID 122073068
4-methyl-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]pentanoic acid
CID 122127632

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid (CID 122073257) is 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cn(Cc2ccccc2)nc1C(C)(C)C)C(=O)O.
What is the InChIKey of 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is YGTOKMSNCWGNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O2/c1-16(2)11-18(21(26)27)12-23-13-19-15-25(24-20(19)22(3,4)5)14-17-9-7-6-8-10-17/h6-10,15-16,18,23H,11-14H2,1-5H3,(H,26,27).
What are the key properties of 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid?
2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 371.53 g/mol, XLogP of 4.07, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).