ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate

C10H16N2O4 — CID 171896783

IUPACethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnn(C)c1
InChIInChI=1S/C10H16N2O4/c1-3-16-9(14)4-8(13)10(15)7-5-11-12(2)6-7/h5-6,8,10,13,15H,3-4H2,1-2H3
InChIKeyIXOQCRCYRJVSLE-UHFFFAOYSA-N
MW228.25 g/mol
LogP-0.23
Rot. Bonds5

About ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate

ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate (PubChem CID 171896783) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate.

Molecular Properties

Compound Nameethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
PubChem CID171896783
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Nameethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate
SMILESCCOC(=O)CC(O)C(O)c1cnn(C)c1
InChIInChI=1S/C10H16N2O4/c1-3-16-9(14)4-8(13)10(15)7-5-11-12(2)6-7/h5-6,8,10,13,15H,3-4H2,1-2H3
InChIKeyIXOQCRCYRJVSLE-UHFFFAOYSA-N
XLogP-0.23
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-(dimethylamino)-3-(1-methylpyrazol-4-yl)propanoate
CID 64541804
ethyl (2S)-2-amino-2-(1-methylpyrazol-4-yl)acetate
CID 93311142
1-(1-methylpyrazol-4-yl)pentane-1,2-diol
CID 103454881
ethyl 4-(2-fluoropyrimidin-5-yl)-3,4-dihydroxybutanoate
CID 171896822
4-amino-1-(1-methylpyrazol-4-yl)butane-1,2-diol
CID 171880658
2-methyl-1-(1-methylpyrazol-4-yl)butan-1-ol
CID 61088216
ethyl 4-(5-acetyl-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171897496
ethyl (3S)-3-(1-methylpyrazol-4-yl)-3-(oxan-4-yl)propanoate
CID 129409435
ethyl 3,4-dihydroxy-4-(1,2-oxazol-4-yl)butanoate
CID 171896770
ethyl 3,4-dihydroxy-4-(5-methyl-3-pyridinyl)butanoate
CID 171896867
ethyl 4-(6-amino-3-pyridinyl)-3,4-dihydroxybutanoate
CID 171896832
3,4-dihydroxy-4-(1-propylpyrazol-4-yl)butanamide
CID 171898832

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate?
The IUPAC name of ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate (CID 171896783) is ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate.
What is the SMILES notation for ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate?
The canonical SMILES for ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate is CCOC(=O)CC(O)C(O)c1cnn(C)c1.
What is the InChIKey of ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate?
The InChIKey is IXOQCRCYRJVSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-3-16-9(14)4-8(13)10(15)7-5-11-12(2)6-7/h5-6,8,10,13,15H,3-4H2,1-2H3.
What are the key properties of ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate?
ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate has a molecular weight of 228.25 g/mol, XLogP of -0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-dihydroxy-4-(1-methylpyrazol-4-yl)butanoate is sourced from PubChem (CID 171896783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).