ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate

C12H13ClN2O2 — CID 70901273

IUPACethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC=NN1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2/c1-2-17-12(16)11-7-8-14-15(11)10-5-3-9(13)4-6-10/h3-6,8,11H,2,7H2,1H3
InChIKeySLZYFZPQHBFPGO-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.47
Rot. Bonds3

About ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate

ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate (PubChem CID 70901273) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate
PubChem CID70901273
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Nameethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1CC=NN1c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2/c1-2-17-12(16)11-7-8-14-15(11)10-5-3-9(13)4-6-10/h3-6,8,11H,2,7H2,1H3
InChIKeySLZYFZPQHBFPGO-UHFFFAOYSA-N
XLogP2.47
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate (CID 70901273) is ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1CC=NN1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is SLZYFZPQHBFPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-2-17-12(16)11-7-8-14-15(11)10-5-3-9(13)4-6-10/h3-6,8,11H,2,7H2,1H3.
What are the key properties of ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate?
ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chlorophenyl)-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 70901273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).