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

C21H30ClN3O2 — CID 122128966

IUPAC2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cn(C(C)(C)C)nc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C21H30ClN3O2/c1-6-21(7-2,19(26)27)14-23-12-15-13-25(20(3,4)5)24-18(15)16-10-8-9-11-17(16)22/h8-11,13,23H,6-7,12,14H2,1-5H3,(H,26,27)
InChIKeyFPDQQMPFLUPALH-UHFFFAOYSA-N
MW391.94 g/mol
LogP4.94
Rot. Bonds8

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

2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128966) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128966
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cn(C(C)(C)C)nc1-c1ccccc1Cl)C(=O)O
InChIInChI=1S/C21H30ClN3O2/c1-6-21(7-2,19(26)27)14-23-12-15-13-25(20(3,4)5)24-18(15)16-10-8-9-11-17(16)22/h8-11,13,23H,6-7,12,14H2,1-5H3,(H,26,27)
InChIKeyFPDQQMPFLUPALH-UHFFFAOYSA-N
XLogP4.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol
CID 111114524
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl-methylamino]-2-methylpropanoic acid
CID 122046928
N-(2-amino-2-methylpropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119626136
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 119221206
2-[[[3-tert-butyl-1-(4-methylphenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128877
5-[[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methylamino]-4,4-dimethylpentan-2-ol
CID 111467891
1-[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122040617
N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119405158
2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
CID 122129184
2-[[(2-acetamidophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128895
(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid
CID 120693538
2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129185

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid (CID 122128966) is 2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1cn(C(C)(C)C)nc1-c1ccccc1Cl)C(=O)O.
What is the InChIKey of 2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is FPDQQMPFLUPALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-6-21(7-2,19(26)27)14-23-12-15-13-25(20(3,4)5)24-18(15)16-10-8-9-11-17(16)22/h8-11,13,23H,6-7,12,14H2,1-5H3,(H,26,27).
What are the key properties of 2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 391.94 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).