(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C14H12Cl2N2O3 — CID 61000410

IUPAC(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1/C=C/C(=O)O
InChIInChI=1S/C14H12Cl2N2O3/c1-8-10(4-6-13(19)20)14(18(2)17-8)21-9-3-5-11(15)12(16)7-9/h3-7H,1-2H3,(H,19,20)/b6-4+
InChIKeyJZTDCWMVFNUPGQ-GQCTYLIASA-N
MW327.17 g/mol
LogP3.93
Rot. Bonds4

About (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 61000410) has the molecular formula C14H12Cl2N2O3 and a molecular weight of 327.17 g/mol. Its IUPAC name is (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID61000410
Molecular FormulaC14H12Cl2N2O3
Molecular Weight327.17 g/mol
Exact Mass326.02
IUPAC Name(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1/C=C/C(=O)O
InChIInChI=1S/C14H12Cl2N2O3/c1-8-10(4-6-13(19)20)14(18(2)17-8)21-9-3-5-11(15)12(16)7-9/h3-7H,1-2H3,(H,19,20)/b6-4+
InChIKeyJZTDCWMVFNUPGQ-GQCTYLIASA-N
XLogP3.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.17
LogP ≤ 53.93
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 61000410) is (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(Oc2ccc(Cl)c(Cl)c2)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is JZTDCWMVFNUPGQ-GQCTYLIASA-N. The full InChI is InChI=1S/C14H12Cl2N2O3/c1-8-10(4-6-13(19)20)14(18(2)17-8)21-9-3-5-11(15)12(16)7-9/h3-7H,1-2H3,(H,19,20)/b6-4+.
What are the key properties of (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 327.17 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 61000410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).