(3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid

C8H13N3O2 — CID 122538023

IUPAC(3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid
SMILESCn1ccc([C@@](C)(N)CC(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-8(9,5-7(12)13)6-3-4-11(2)10-6/h3-4H,5,9H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyAPXXMCLWCRZOTQ-QMMMGPOBSA-N
MW183.21 g/mol
LogP0.07
Rot. Bonds3

About (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid

(3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid (PubChem CID 122538023) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid
PubChem CID122538023
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid
SMILESCn1ccc([C@@](C)(N)CC(=O)O)n1
InChIInChI=1S/C8H13N3O2/c1-8(9,5-7(12)13)6-3-4-11(2)10-6/h3-4H,5,9H2,1-2H3,(H,12,13)/t8-/m0/s1
InChIKeyAPXXMCLWCRZOTQ-QMMMGPOBSA-N
XLogP0.07
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(1R,2R)-2-(1-methyl-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 124602659
2-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 129321797
3-(1-methyl-1H-pyrazol-3-yl)propanoic acid
CID 19622629
3-(1-methyl-1H-pyrazol-5-yl)propanoic acid
CID 19622632
4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-5-carboxylic acid
CID 83680740
2-methyl-2-(1-methyl-1H-pyrazol-5-yl)propanoic acid
CID 63963504
1-(1-methyl-1H-pyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 82597064
2-methyl-2-(1-methyl-1H-pyrazol-3-yl)propanoic acid
CID 105433764
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
2-(1-Methylpyrazol-3-yl)cyclopropane-1-carboxylic acid
CID 126855068
3-(1-(2,2,2-Trifluoroethyl)-1H-pyrazol-5-yl)propanoic acid
CID 146256744
3-[2-(1,2,2-Trifluoroethyl)pyrazol-3-yl]propanoic acid
CID 175505387

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid?
The IUPAC name of (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid (CID 122538023) is (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid?
The canonical SMILES for (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid is Cn1ccc([C@@](C)(N)CC(=O)O)n1.
What is the InChIKey of (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid?
The InChIKey is APXXMCLWCRZOTQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-8(9,5-7(12)13)6-3-4-11(2)10-6/h3-4H,5,9H2,1-2H3,(H,12,13)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid?
(3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(1-methylpyrazol-3-yl)butanoic acid is sourced from PubChem (CID 122538023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).