ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate

C14H15ClN2O2 — CID 169109329

IUPACethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C14H15ClN2O2/c1-3-19-14(18)12-8-16-17(9-12)10(2)11-5-4-6-13(15)7-11/h4-10H,3H2,1-2H3
InChIKeyDYGXSERUNHGBPZ-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.32
Rot. Bonds4

About ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate

ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate (PubChem CID 169109329) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
PubChem CID169109329
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Nameethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C(C)c2cccc(Cl)c2)c1
InChIInChI=1S/C14H15ClN2O2/c1-3-19-14(18)12-8-16-17(9-12)10(2)11-5-4-6-13(15)7-11/h4-10H,3H2,1-2H3
InChIKeyDYGXSERUNHGBPZ-UHFFFAOYSA-N
XLogP3.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate
CID 81494607
ethyl 1-[2-amino-1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate
CID 81498769
1-[1-(3-aminophenyl)ethyl]pyrazole-4-carboxamide
CID 64781432
3-(4-ethoxycarbonylpyrazol-1-yl)butanoic acid
CID 81498416
ethyl 1-[2-amino-1-(4-methylphenyl)ethyl]pyrazole-4-carboxylate
CID 81498506
ethyl 1-(4-amino-2,2-dimethylpentan-3-yl)pyrazole-4-carboxylate
CID 81497571
1-[(1S)-1-phenylethyl]pyrazole-4-carbonyl chloride
CID 58117230
ethyl 2-[(3-chlorophenyl)-hydroxymethyl]-3-methylbutanoate
CID 62396786
ethyl 1-(2-hydroxy-1-phenyl-2,2-dipyridin-3-ylethyl)pyrazole-4-carboxylate
CID 91368257
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
ethyl 4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethoxy]benzoate
CID 7471705

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate (CID 169109329) is ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(C(C)c2cccc(Cl)c2)c1.
What is the InChIKey of ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate?
The InChIKey is DYGXSERUNHGBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-3-19-14(18)12-8-16-17(9-12)10(2)11-5-4-6-13(15)7-11/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate?
ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate has a molecular weight of 278.74 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(3-chlorophenyl)ethyl]pyrazole-4-carboxylate is sourced from PubChem (CID 169109329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).