(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid

C8H13N3O2 — CID 79583983

IUPAC(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
SMILESCc1c([C@@H](N)CC(=O)O)cnn1C
InChIInChI=1S/C8H13N3O2/c1-5-6(4-10-11(5)2)7(9)3-8(12)13/h4,7H,3,9H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyVCOWBRWHEXEQNP-ZETCQYMHSA-N
MW183.21 g/mol
LogP0.20
Rot. Bonds3

About (3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid

(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid (PubChem CID 79583983) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
PubChem CID79583983
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
SMILESCc1c([C@@H](N)CC(=O)O)cnn1C
InChIInChI=1S/C8H13N3O2/c1-5-6(4-10-11(5)2)7(9)3-8(12)13/h4,7H,3,9H2,1-2H3,(H,12,13)/t7-/m0/s1
InChIKeyVCOWBRWHEXEQNP-ZETCQYMHSA-N
XLogP0.20
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 ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3R)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoate
CID 79584174
4-amino-3-(1,5-dimethylpyrazol-4-yl)butanoic acid
CID 79595352
3-(dimethylamino)-3-(1,5-dimethylpyrazol-4-yl)propanoic acid
CID 79595015
3-amino-3-(3-methyltriazol-4-yl)propanoic acid
CID 131049940
1-(1,5-dimethylpyrazol-4-yl)but-3-en-1-amine
CID 105108352
(3S)-3-(1,5-dimethylpyrazol-4-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 79584929
1-(1,5-dimethylpyrazol-4-yl)-4,4,4-trifluorobutan-1-amine
CID 105156405
1-(1,5-dimethylpyrazol-4-yl)pent-3-yn-1-amine
CID 105112423
3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]propanoic acid
CID 155858515
(1S)-2-amino-1-(1,5-dimethylpyrazol-4-yl)ethanol
CID 96635093
4-(1,5-dimethylpyrazol-4-yl)-3-methyl-4-oxobutanoic acid
CID 79584024
1-(1,5-dimethylpyrazol-4-yl)pent-4-en-1-amine
CID 105153472

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid?
The IUPAC name of (3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid (CID 79583983) is (3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid?
The canonical SMILES for (3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid is Cc1c([C@@H](N)CC(=O)O)cnn1C.
What is the InChIKey of (3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid?
The InChIKey is VCOWBRWHEXEQNP-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N3O2/c1-5-6(4-10-11(5)2)7(9)3-8(12)13/h4,7H,3,9H2,1-2H3,(H,12,13)/t7-/m0/s1.
What are the key properties of (3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid?
(3S)-3-amino-3-(1,5-dimethylpyrazol-4-yl)propanoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.20, 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-(1,5-dimethylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 79583983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).