ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

C21H19F3N2O3 — CID 58907013

IUPACethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C21H19F3N2O3/c1-3-29-20(27)19-12-18(15-6-8-16(9-7-15)21(22,23)24)25-26(19)13-14-4-10-17(28-2)11-5-14/h4-12H,3,13H2,1-2H3
InChIKeySHUIREHZYVMOSR-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.80
Rot. Bonds6

About ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (PubChem CID 58907013) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
PubChem CID58907013
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Nameethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccc(OC)cc1
InChIInChI=1S/C21H19F3N2O3/c1-3-29-20(27)19-12-18(15-6-8-16(9-7-15)21(22,23)24)25-26(19)13-14-4-10-17(28-2)11-5-14/h4-12H,3,13H2,1-2H3
InChIKeySHUIREHZYVMOSR-UHFFFAOYSA-N
XLogP4.80
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (CID 58907013) is ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccc(OC)cc1.
What is the InChIKey of ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The InChIKey is SHUIREHZYVMOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-3-29-20(27)19-12-18(15-6-8-16(9-7-15)21(22,23)24)25-26(19)13-14-4-10-17(28-2)11-5-14/h4-12H,3,13H2,1-2H3.
What are the key properties of ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-methoxyphenyl)methyl]-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 58907013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).