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

C25H19ClF2N2O3 — CID 134114415

IUPACethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccc(F)cc2)C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClF2N2O3/c1-2-33-25(32)22-21(24(31)16-3-7-17(26)8-4-16)23(15-5-9-18(27)10-6-15)30(29-22)20-13-11-19(28)12-14-20/h3-14,21,23H,2H2,1H3
InChIKeyRZONNWAJZDERCM-UHFFFAOYSA-N
MW468.89 g/mol
LogP5.60
Rot. Bonds6

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

ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 134114415) has the molecular formula C25H19ClF2N2O3 and a molecular weight of 468.89 g/mol. Its IUPAC name is ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID134114415
Molecular FormulaC25H19ClF2N2O3
Molecular Weight468.89 g/mol
Exact Mass468.11
IUPAC Nameethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccc(F)cc2)C1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H19ClF2N2O3/c1-2-33-25(32)22-21(24(31)16-3-7-17(26)8-4-16)23(15-5-9-18(27)10-6-15)30(29-22)20-13-11-19(28)12-14-20/h3-14,21,23H,2H2,1H3
InChIKeyRZONNWAJZDERCM-UHFFFAOYSA-N
XLogP5.60
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.89
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate (CID 134114415) is ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccc(F)cc2)C(c2ccc(F)cc2)C1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is RZONNWAJZDERCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF2N2O3/c1-2-33-25(32)22-21(24(31)16-3-7-17(26)8-4-16)23(15-5-9-18(27)10-6-15)30(29-22)20-13-11-19(28)12-14-20/h3-14,21,23H,2H2,1H3.
What are the key properties of ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate?
ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 468.89 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 134114415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).