2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid

C17H23N3O2 — CID 122129184

IUPAC2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C17H23N3O2/c1-3-17(4-2,16(21)22)13-18-10-14-11-19-20(12-14)15-8-6-5-7-9-15/h5-9,11-12,18H,3-4,10,13H2,1-2H3,(H,21,22)
InChIKeyJHIYQFXESGOGMS-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.85
Rot. Bonds8

About 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid (PubChem CID 122129184) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
PubChem CID122129184
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1cnn(-c2ccccc2)c1)C(=O)O
InChIInChI=1S/C17H23N3O2/c1-3-17(4-2,16(21)22)13-18-10-14-11-19-20(12-14)15-8-6-5-7-9-15/h5-9,11-12,18H,3-4,10,13H2,1-2H3,(H,21,22)
InChIKeyJHIYQFXESGOGMS-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-2-[[[1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylamino]methyl]butanoic acid
CID 122128328
2-[[(1-benzylpyrazol-4-yl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129185
2-ethyl-2-methylsulfanyl-N-[(1-phenylpyrazol-4-yl)methyl]butan-1-amine
CID 103702185
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
2-(ethylamino)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propanamide
CID 62835939
2-ethoxy-N-[(1-phenylpyrazol-4-yl)methyl]ethanamine
CID 43590778
2-[(1-phenylpyrazol-4-yl)methylamino]pentanoic acid
CID 43631537
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
N',N'-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 16773449
(2S)-3-methyl-2-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 120510466
1-(2H-benzotriazol-5-yl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 167902395
1-(3-methylphenyl)-N-[(1-phenylpyrazol-4-yl)methyl]methanamine
CID 28663771

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid (CID 122129184) is 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1cnn(-c2ccccc2)c1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid?
The InChIKey is JHIYQFXESGOGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-3-17(4-2,16(21)22)13-18-10-14-11-19-20(12-14)15-8-6-5-7-9-15/h5-9,11-12,18H,3-4,10,13H2,1-2H3,(H,21,22).
What are the key properties of 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid has a molecular weight of 301.39 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(1-phenylpyrazol-4-yl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).