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

C22H19F4N3O4 — CID 55669344

IUPACethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCc3ccc(OC)c(F)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H19F4N3O4/c1-3-33-21(31)16-12-28-29(19(16)22(24,25)26)15-7-5-14(6-8-15)20(30)27-11-13-4-9-18(32-2)17(23)10-13/h4-10,12H,3,11H2,1-2H3,(H,27,30)
InChIKeyHXINGYGSCZHALT-UHFFFAOYSA-N
MW465.40 g/mol
LogP4.15
Rot. Bonds7

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

ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 55669344) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID55669344
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Nameethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)NCc3ccc(OC)c(F)c3)cc2)c1C(F)(F)F
InChIInChI=1S/C22H19F4N3O4/c1-3-33-21(31)16-12-28-29(19(16)22(24,25)26)15-7-5-14(6-8-15)20(30)27-11-13-4-9-18(32-2)17(23)10-13/h4-10,12H,3,11H2,1-2H3,(H,27,30)
InChIKeyHXINGYGSCZHALT-UHFFFAOYSA-N
XLogP4.15
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649604
ethyl 1-[4-[(3-acetamido-4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651709
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52585142
ethyl 1-[4-[[1-(dimethylamino)cyclopentyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55911321
ethyl 1-[4-[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55720294
4-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]benzamide
CID 110779968
N-[(6-methoxynaphthalen-2-yl)methyl]-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46552744
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-pyrrol-1-ylbenzamide
CID 110793434
ethyl 1-[4-[[2-(methoxymethyl)phenyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55780175

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 55669344) is ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)NCc3ccc(OC)c(F)c3)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is HXINGYGSCZHALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-3-33-21(31)16-12-28-29(19(16)22(24,25)26)15-7-5-14(6-8-15)20(30)27-11-13-4-9-18(32-2)17(23)10-13/h4-10,12H,3,11H2,1-2H3,(H,27,30).
What are the key properties of ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 465.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-fluoro-4-methoxyphenyl)methylcarbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 55669344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).