(3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid

C9H15N3O2 — CID 122538027

IUPAC(3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid
SMILESCCc1[nH]ncc1[C@@](C)(N)CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-7-6(5-11-12-7)9(2,10)4-8(13)14/h5H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyFLUOSFXRXDVPRO-VIFPVBQESA-N
MW197.24 g/mol
LogP0.62
Rot. Bonds4

About (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid

(3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid (PubChem CID 122538027) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid
PubChem CID122538027
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name(3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid
SMILESCCc1[nH]ncc1[C@@](C)(N)CC(=O)O
InChIInChI=1S/C9H15N3O2/c1-3-7-6(5-11-12-7)9(2,10)4-8(13)14/h5H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1
InChIKeyFLUOSFXRXDVPRO-VIFPVBQESA-N
XLogP0.62
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid?
The IUPAC name of (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid (CID 122538027) is (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid?
The canonical SMILES for (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid is CCc1[nH]ncc1[C@@](C)(N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid?
The InChIKey is FLUOSFXRXDVPRO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15N3O2/c1-3-7-6(5-11-12-7)9(2,10)4-8(13)14/h5H,3-4,10H2,1-2H3,(H,11,12)(H,13,14)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid?
(3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid has a molecular weight of 197.24 g/mol, XLogP of 0.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-ethyl-1H-pyrazol-4-yl)butanoic acid is sourced from PubChem (CID 122538027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).