(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid

C14H13ClN2O3 — CID 116802431

IUPAC(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
SMILESCCn1cc(Oc2ccc(/C=C/C(=O)O)cc2Cl)cn1
InChIInChI=1S/C14H13ClN2O3/c1-2-17-9-11(8-16-17)20-13-5-3-10(7-12(13)15)4-6-14(18)19/h3-9H,2H2,1H3,(H,18,19)/b6-4+
InChIKeyBDEVKKMVCAJWOB-GQCTYLIASA-N
MW292.72 g/mol
LogP3.45
Rot. Bonds5

About (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 116802431) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
PubChem CID116802431
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
SMILESCCn1cc(Oc2ccc(/C=C/C(=O)O)cc2Cl)cn1
InChIInChI=1S/C14H13ClN2O3/c1-2-17-9-11(8-16-17)20-13-5-3-10(7-12(13)15)4-6-14(18)19/h3-9H,2H2,1H3,(H,18,19)/b6-4+
InChIKeyBDEVKKMVCAJWOB-GQCTYLIASA-N
XLogP3.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.45
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

(E)-3-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802460
(E)-3-[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]prop-2-enoic acid
CID 116802424
[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methanol
CID 116801961
1-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]ethanol
CID 116801948
(E)-3-[3-chloro-4-(4-chloro-3-methylphenoxy)phenyl]prop-2-enoic acid
CID 81151324
(E)-3-[4-[(5-bromo-3-pyridinyl)oxy]-3-chlorophenyl]prop-2-enoic acid
CID 81154684
(E)-3-[4-(4-bromophenoxy)-3-chlorophenyl]prop-2-enoic acid
CID 81154683
1-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]-N-methylmethanamine
CID 116802117
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944
(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
CID 103003836
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
CID 114896196
N-[[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]methyl]propan-1-amine
CID 116802102

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid (CID 116802431) is (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid is CCn1cc(Oc2ccc(/C=C/C(=O)O)cc2Cl)cn1.
What is the InChIKey of (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is BDEVKKMVCAJWOB-GQCTYLIASA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-2-17-9-11(8-16-17)20-13-5-3-10(7-12(13)15)4-6-14(18)19/h3-9H,2H2,1H3,(H,18,19)/b6-4+.
What are the key properties of (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 292.72 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 116802431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).