ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate

C18H17FN2O2 — CID 170722106

IUPACethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccccc2)C1
InChIInChI=1S/C18H17FN2O2/c1-2-23-18(22)16-12-17(13-6-4-3-5-7-13)21(20-16)15-10-8-14(19)9-11-15/h3-11,17H,2,12H2,1H3
InChIKeySNVKLQUIJAPRBF-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.70
Rot. Bonds4

About ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate

ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 170722106) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID170722106
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Nameethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccccc2)C1
InChIInChI=1S/C18H17FN2O2/c1-2-23-18(22)16-12-17(13-6-4-3-5-7-13)21(20-16)15-10-8-14(19)9-11-15/h3-11,17H,2,12H2,1H3
InChIKeySNVKLQUIJAPRBF-UHFFFAOYSA-N
XLogP3.70
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 170722106) is ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccccc2)C1.
What is the InChIKey of ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is SNVKLQUIJAPRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-2-23-18(22)16-12-17(13-6-4-3-5-7-13)21(20-16)15-10-8-14(19)9-11-15/h3-11,17H,2,12H2,1H3.
What are the key properties of ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate?
ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 312.34 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-fluorophenyl)-3-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 170722106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).