3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde

C18H15ClN2O2 — CID 2410978

IUPAC3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1Cl
InChIInChI=1S/C18H15ClN2O2/c1-2-23-17-9-8-13(10-16(17)19)18-14(12-22)11-21(20-18)15-6-4-3-5-7-15/h3-12H,2H2,1H3
InChIKeyBCRFGADBBIQOOI-UHFFFAOYSA-N
MW326.78 g/mol
LogP4.40
Rot. Bonds5

About 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde

3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (PubChem CID 2410978) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
PubChem CID2410978
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
SMILESCCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1Cl
InChIInChI=1S/C18H15ClN2O2/c1-2-23-17-9-8-13(10-16(17)19)18-14(12-22)11-21(20-18)15-6-4-3-5-7-15/h3-12H,2H2,1H3
InChIKeyBCRFGADBBIQOOI-UHFFFAOYSA-N
XLogP4.40
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4700462
(Z)-3-[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-methylprop-2-enamide
CID 18806399
5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4678445
5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4255397
3-butyl-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3536540
1-phenyl-3-(4-propan-2-ylphenyl)pyrazole-4-carbaldehyde
CID 39095577
1-(4-chlorophenyl)-3-(4-ethoxyphenyl)pyrazole-4-carbaldehyde
CID 155010587
(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(3-ethoxypropyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111128
5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-propyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3283934
1-[5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 3532487
(5E)-5-[[3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111269
3-[9-butyl-6-(4-formyl-1-phenylpyrazol-3-yl)carbazol-3-yl]-1-phenylpyrazole-4-carbaldehyde
CID 101411585

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde (CID 2410978) is 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde is CCOc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
The InChIKey is BCRFGADBBIQOOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c1-2-23-17-9-8-13(10-16(17)19)18-14(12-22)11-21(20-18)15-6-4-3-5-7-15/h3-12H,2H2,1H3.
What are the key properties of 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde?
3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde has a molecular weight of 326.78 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-ethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde is sourced from PubChem (CID 2410978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).