(E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid

C10H14N2O3 — CID 116799960

IUPAC(E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid
SMILESCCCn1cc(OC/C=C/C(=O)O)cn1
InChIInChI=1S/C10H14N2O3/c1-2-5-12-8-9(7-11-12)15-6-3-4-10(13)14/h3-4,7-8H,2,5-6H2,1H3,(H,13,14)/b4-3+
InChIKeyPCFUXKVNSDVQKX-ONEGZZNKSA-N
MW210.23 g/mol
LogP1.31
Rot. Bonds6

About (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid

(E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid (PubChem CID 116799960) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid
PubChem CID116799960
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Name(E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid
SMILESCCCn1cc(OC/C=C/C(=O)O)cn1
InChIInChI=1S/C10H14N2O3/c1-2-5-12-8-9(7-11-12)15-6-3-4-10(13)14/h3-4,7-8H,2,5-6H2,1H3,(H,13,14)/b4-3+
InChIKeyPCFUXKVNSDVQKX-ONEGZZNKSA-N
XLogP1.31
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate
CID 116800100
N-ethyl-N-methyl-2-(1-propylpyrazol-4-yl)oxyacetamide
CID 116804991
4-propoxy-1-propylpyrazole
CID 116805185
3-methyl-2-(1-propylpyrazol-4-yl)oxybutanoic acid
CID 116799986
4-[(Z)-2,3-dichloroprop-2-enoxy]-1-propylpyrazole
CID 116804883
5-methyl-4-[(1-propylpyrazol-4-yl)oxymethyl]thiophene-2-carboxylic acid
CID 116799971
6-(1-propylpyrazol-4-yl)oxyhexan-1-ol
CID 107705463
N-(2-methylpropyl)-2-(1-propylpyrazol-4-yl)oxyacetamide
CID 116804964
2-(1-propylpyrazol-4-yl)oxyacetonitrile
CID 116805140
2-fluoro-5-[(1-propylpyrazol-4-yl)oxymethyl]benzoic acid
CID 107881276
N,N-dimethyl-3-(1-propylpyrazol-4-yl)oxypropan-1-amine
CID 114526853
4-[2-(bromomethyl)-3-methylbutoxy]-1-propylpyrazole
CID 116800925

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid?
The IUPAC name of (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid (CID 116799960) is (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid.
What is the SMILES notation for (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid?
The canonical SMILES for (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid is CCCn1cc(OC/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid?
The InChIKey is PCFUXKVNSDVQKX-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-2-5-12-8-9(7-11-12)15-6-3-4-10(13)14/h3-4,7-8H,2,5-6H2,1H3,(H,13,14)/b4-3+.
What are the key properties of (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid?
(E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid has a molecular weight of 210.23 g/mol, XLogP of 1.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1-propylpyrazol-4-yl)oxybut-2-enoic acid is sourced from PubChem (CID 116799960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).