(E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid

C13H18N2O3 — CID 138634706

IUPAC(E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
SMILESCC1COC(c2[nH]ncc2/C=C/C(=O)O)C(C)C1
InChIInChI=1S/C13H18N2O3/c1-8-5-9(2)13(18-7-8)12-10(6-14-15-12)3-4-11(16)17/h3-4,6,8-9,13H,5,7H2,1-2H3,(H,14,15)(H,16,17)/b4-3+
InChIKeyCCTHGVGNLZGDLT-ONEGZZNKSA-N
MW250.30 g/mol
LogP2.24
Rot. Bonds3

About (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid (PubChem CID 138634706) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
PubChem CID138634706
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
SMILESCC1COC(c2[nH]ncc2/C=C/C(=O)O)C(C)C1
InChIInChI=1S/C13H18N2O3/c1-8-5-9(2)13(18-7-8)12-10(6-14-15-12)3-4-11(16)17/h3-4,6,8-9,13H,5,7H2,1-2H3,(H,14,15)(H,16,17)/b4-3+
InChIKeyCCTHGVGNLZGDLT-ONEGZZNKSA-N
XLogP2.24
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid (CID 138634706) is (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid is CC1COC(c2[nH]ncc2/C=C/C(=O)O)C(C)C1.
What is the InChIKey of (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is CCTHGVGNLZGDLT-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-5-9(2)13(18-7-8)12-10(6-14-15-12)3-4-11(16)17/h3-4,6,8-9,13H,5,7H2,1-2H3,(H,14,15)(H,16,17)/b4-3+.
What are the key properties of (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,5-dimethyloxan-2-yl)-1H-pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 138634706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).