(4-ethylphenyl) 1-ethylpyrazole-3-carboxylate

C14H16N2O2 — CID 3236836

IUPAC(4-ethylphenyl) 1-ethylpyrazole-3-carboxylate
SMILESCCc1ccc(OC(=O)c2ccn(CC)n2)cc1
InChIInChI=1S/C14H16N2O2/c1-3-11-5-7-12(8-6-11)18-14(17)13-9-10-16(4-2)15-13/h5-10H,3-4H2,1-2H3
InChIKeyGIRBITWNUIONTP-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.68
Rot. Bonds4

About (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate

(4-ethylphenyl) 1-ethylpyrazole-3-carboxylate (PubChem CID 3236836) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-ethylphenyl) 1-ethylpyrazole-3-carboxylate
PubChem CID3236836
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(4-ethylphenyl) 1-ethylpyrazole-3-carboxylate
SMILESCCc1ccc(OC(=O)c2ccn(CC)n2)cc1
InChIInChI=1S/C14H16N2O2/c1-3-11-5-7-12(8-6-11)18-14(17)13-9-10-16(4-2)15-13/h5-10H,3-4H2,1-2H3
InChIKeyGIRBITWNUIONTP-UHFFFAOYSA-N
XLogP2.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chlorophenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 892993
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
4-{[(2,4-difluorophenyl)amino]carbonyl}phenyl 1-methyl-1H-pyrazole-3-carboxylate
CID 1508317
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylpyrazole-5-carboxylate
CID 42601288
4-methylphenyl 1-(tert-butyl)-3-methyl-1H-pyrazole-5-carboxylate
CID 2744582
4-isopropylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 842020
2-(4-methoxyphenyl)-2-oxoethyl 1-methyl-1H-pyrazole-3-carboxylate
CID 3317720
Ethyl 1-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
CID 24816518
1-[3-(4-Octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid
CID 46230394
3-(trifluoromethyl)phenyl 1-(tert-butyl)-3-methyl-1H-pyrazole-5-carboxylate
CID 2744581
1-[(3,5-Dimethylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 7017317
Ethyl 1-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylate
CID 71699715

Frequently Asked Questions

What is the IUPAC name of (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate?
The IUPAC name of (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate (CID 3236836) is (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate?
The canonical SMILES for (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate is CCc1ccc(OC(=O)c2ccn(CC)n2)cc1.
What is the InChIKey of (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate?
The InChIKey is GIRBITWNUIONTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-11-5-7-12(8-6-11)18-14(17)13-9-10-16(4-2)15-13/h5-10H,3-4H2,1-2H3.
What are the key properties of (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate?
(4-ethylphenyl) 1-ethylpyrazole-3-carboxylate has a molecular weight of 244.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylphenyl) 1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 3236836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).