2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid

C17H22ClN3O2 — CID 122128901

IUPAC2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cn[nH]c1-c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C17H22ClN3O2/c1-3-17(4-2,16(22)23)11-19-9-13-10-20-21-15(13)12-6-5-7-14(18)8-12/h5-8,10,19H,3-4,9,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYJXJWVDQDCNAQM-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.71
Rot. Bonds8

About 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid

2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid (PubChem CID 122128901) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.83 g/mol. Its IUPAC name is 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
PubChem CID122128901
Molecular FormulaC17H22ClN3O2
Molecular Weight335.83 g/mol
Exact Mass335.14
IUPAC Name2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNCc1cn[nH]c1-c1cccc(Cl)c1)C(=O)O
InChIInChI=1S/C17H22ClN3O2/c1-3-17(4-2,16(22)23)11-19-9-13-10-20-21-15(13)12-6-5-7-14(18)8-12/h5-8,10,19H,3-4,9,11H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyYJXJWVDQDCNAQM-UHFFFAOYSA-N
XLogP3.71
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid (CID 122128901) is 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNCc1cn[nH]c1-c1cccc(Cl)c1)C(=O)O.
What is the InChIKey of 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
The InChIKey is YJXJWVDQDCNAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-3-17(4-2,16(22)23)11-19-9-13-10-20-21-15(13)12-6-5-7-14(18)8-12/h5-8,10,19H,3-4,9,11H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid?
2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid has a molecular weight of 335.83 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[5-(3-chlorophenyl)-1H-pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 122128901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).