(4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate

C15H18N2O2 — CID 842020

IUPAC(4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate
SMILESCCn1ccc(C(=O)Oc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C15H18N2O2/c1-4-17-10-9-14(16-17)15(18)19-13-7-5-12(6-8-13)11(2)3/h5-11H,4H2,1-3H3
InChIKeyWVAFMZGQWCVOLS-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.25
Rot. Bonds4

About (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate

(4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate (PubChem CID 842020) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate
PubChem CID842020
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate
SMILESCCn1ccc(C(=O)Oc2ccc(C(C)C)cc2)n1
InChIInChI=1S/C15H18N2O2/c1-4-17-10-9-14(16-17)15(18)19-13-7-5-12(6-8-13)11(2)3/h5-11H,4H2,1-3H3
InChIKeyWVAFMZGQWCVOLS-UHFFFAOYSA-N
XLogP3.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.25
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
4-ethylphenyl 1-ethyl-1H-pyrazole-3-carboxylate
CID 3236836
Ethyl 1-benzyl-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxylate
CID 15991002
4-methylphenyl 1-(tert-butyl)-3-methyl-1H-pyrazole-5-carboxylate
CID 2744582
2-(4-methoxyphenyl)-2-oxoethyl 1-methyl-1H-pyrazole-3-carboxylate
CID 3317720
1-[3-(4-Octylphenoxy)-2-oxopropyl]pyrazole-3-carboxylic acid
CID 46230394
1-[(3,5-Dimethylphenoxy)methyl]-1H-pyrazole-3-carboxylic acid
CID 7017317
Ethyl 1-(4-ethoxyphenyl)-1H-pyrazole-3-carboxylate
CID 71699715
N-[2-(4-ethoxyphenyl)ethyl]-2-methylpyrazole-3-carboxamide
CID 57527737
Ethyl 3-(4-methoxyphenyl)-1-methyl-1H-pyrazole-5-carboxylate
CID 4283803
1-{[4-(Methylethyl)phenoxy]methyl}pyrazol-3-yl pyrrolidinyl ketone
CID 4863134
1-[3-(4-Octylphenoxy)-2-oxopropyl]pyrazole-5-carboxylic acid
CID 46230443

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate?
The IUPAC name of (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate (CID 842020) is (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate?
The canonical SMILES for (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate is CCn1ccc(C(=O)Oc2ccc(C(C)C)cc2)n1.
What is the InChIKey of (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate?
The InChIKey is WVAFMZGQWCVOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-17-10-9-14(16-17)15(18)19-13-7-5-12(6-8-13)11(2)3/h5-11H,4H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate?
(4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate has a molecular weight of 258.32 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 842020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).