3-but-3-enoxy-1H-pyrazole-5-carboxylic acid

C8H10N2O3 — CID 18765323

IUPAC3-but-3-enoxy-1H-pyrazole-5-carboxylic acid
SMILESC=CCCOc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H10N2O3/c1-2-3-4-13-7-5-6(8(11)12)9-10-7/h2,5H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyQMKFJDNPHHUSMM-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.06
Rot. Bonds5

About 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid

3-but-3-enoxy-1H-pyrazole-5-carboxylic acid (PubChem CID 18765323) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-but-3-enoxy-1H-pyrazole-5-carboxylic acid
PubChem CID18765323
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Name3-but-3-enoxy-1H-pyrazole-5-carboxylic acid
SMILESC=CCCOc1cc(C(=O)O)[nH]n1
InChIInChI=1S/C8H10N2O3/c1-2-3-4-13-7-5-6(8(11)12)9-10-7/h2,5H,1,3-4H2,(H,9,10)(H,11,12)
InChIKeyQMKFJDNPHHUSMM-UHFFFAOYSA-N
XLogP1.06
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(but-3-enoylamino)-1H-pyrazole-5-carboxylic acid
CID 64527466
2-but-3-enoxypyrimidine-4-carboxylic acid
CID 107554637
2-but-3-enoxy-4,6-dimethylpyridine-3-carboxylic acid
CID 61003821
3,5-bis[[3,5-bis[[3,5-bis[[3,5-bis(but-3-enoxy)phenyl]methoxy]phenyl]methoxy]phenyl]methoxy]benzoic acid
CID 101266088
2-but-3-enoxypyridine-3-carboxylic acid
CID 43128784
5-bromo-2-pent-4-enoxypyridine-3-carboxylic acid
CID 79114372
gadolinium(3+);bis(1H-pyrazole-3,5-dicarboxylic acid);hydrate
CID 23730641
2-but-3-enoxy-6-fluorobenzoic acid
CID 79511653
4-but-3-enoxy-2-fluorobenzoic acid
CID 107675377
6-but-3-enoxycyclohexa-1,5-diene-1-carboxylic acid
CID 89244885
ethyl 3-(3-piperidin-1-ylpropoxy)-1H-pyrazole-5-carboxylate
CID 68993564
4,5-bis(but-3-enoxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 172856128

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid (CID 18765323) is 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid is C=CCCOc1cc(C(=O)O)[nH]n1.
What is the InChIKey of 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid?
The InChIKey is QMKFJDNPHHUSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c1-2-3-4-13-7-5-6(8(11)12)9-10-7/h2,5H,1,3-4H2,(H,9,10)(H,11,12).
What are the key properties of 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid?
3-but-3-enoxy-1H-pyrazole-5-carboxylic acid has a molecular weight of 182.18 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enoxy-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 18765323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).