(3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid

C9H15N3O2 — CID 96758684

IUPAC(3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid
SMILESCCc1nn(C)cc1[C@@H](N)CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-8-6(5-12(2)11-8)7(10)4-9(13)14/h5,7H,3-4,10H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyKCSOMEAMUINTCH-ZETCQYMHSA-N
MW197.24 g/mol
LogP0.46
Rot. Bonds4

About (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid

(3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid (PubChem CID 96758684) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid
PubChem CID96758684
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name(3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid
SMILESCCc1nn(C)cc1[C@@H](N)CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-8-6(5-12(2)11-8)7(10)4-9(13)14/h5,7H,3-4,10H2,1-2H3,(H,13,14)/t7-/m0/s1
InChIKeyKCSOMEAMUINTCH-ZETCQYMHSA-N
XLogP0.46
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3R)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoate
CID 103955778
(3R)-3-amino-3-(1,3-dimethylpyrazol-4-yl)propanoic acid
CID 83089212
(3S)-3-acetamido-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid
CID 103955785
1-(3-ethyl-1-methylpyrazol-4-yl)-2-phenylethanamine
CID 102811949
2-amino-1-(3-ethyl-1-methylpyrazol-4-yl)ethanol
CID 130166119
4-(3-ethyl-1-methylpyrazol-4-yl)-4-hydroxy-2,3-dimethylbutanoic acid
CID 112670850
ethyl 3-amino-3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 83089787
ethyl (3R)-3-amino-3-(1,3-dimethylpyrazol-4-yl)propanoate
CID 83089708
(3R)-3-amino-3-(1-methylpyrazol-4-yl)propanoic acid
CID 28600208
methyl 2-(3-ethyl-1-methylpyrazol-4-yl)-2-(propan-2-ylamino)acetate
CID 112669747
methyl 3-(3-ethyl-1-methylpyrazol-4-yl)-3-hydroxy-2-methylpropanoate
CID 112671090
1-(3-ethyl-1-methylpyrazol-4-yl)-2-(2-methyltetrazol-5-yl)ethanamine
CID 107064883

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid (CID 96758684) is (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid is CCc1nn(C)cc1[C@@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid?
The InChIKey is KCSOMEAMUINTCH-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-8-6(5-12(2)11-8)7(10)4-9(13)14/h5,7H,3-4,10H2,1-2H3,(H,13,14)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid?
(3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-ethyl-1-methylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 96758684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).