ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C22H20F3N3O3 — CID 52585142

IUPACethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc(C)ccc3C)cc2)c1C(F)(F)F
InChIInChI=1S/C22H20F3N3O3/c1-4-31-21(30)17-12-26-28(19(17)22(23,24)25)16-9-7-15(8-10-16)20(29)27-18-11-13(2)5-6-14(18)3/h5-12H,4H2,1-3H3,(H,27,29)
InChIKeyDCRHUAHKKCHOAS-UHFFFAOYSA-N
MW431.41 g/mol
LogP4.94
Rot. Bonds5

About ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 52585142) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID52585142
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Nameethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc(C)ccc3C)cc2)c1C(F)(F)F
InChIInChI=1S/C22H20F3N3O3/c1-4-31-21(30)17-12-26-28(19(17)22(23,24)25)16-9-7-15(8-10-16)20(29)27-18-11-13(2)5-6-14(18)3/h5-12H,4H2,1-3H3,(H,27,29)
InChIKeyDCRHUAHKKCHOAS-UHFFFAOYSA-N
XLogP4.94
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[4-[(4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52583500
ethyl 1-[4-[[2-(methoxymethyl)phenyl]carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55780175
ethyl 1-[4-[(3-acetamido-4-fluorophenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651709
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-[4-(quinolin-5-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 52585255
ethyl 1-[4-(3-propan-2-yloxypropylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649604
ethyl 5-amino-1-[4-[(2-methoxy-5-methylphenyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 46363406
ethyl 1-[4-(furan-3-carbonylamino)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 43074504
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[4-[(2-hydroxy-2-phenylethyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55649666
ethyl 1-[4-(1-imidazol-1-ylpropan-2-ylcarbamoyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55963811
ethyl 1-(4-formamidophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 168653430

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 52585142) is ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)Nc3cc(C)ccc3C)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is DCRHUAHKKCHOAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c1-4-31-21(30)17-12-26-28(19(17)22(23,24)25)16-9-7-15(8-10-16)20(29)27-18-11-13(2)5-6-14(18)3/h5-12H,4H2,1-3H3,(H,27,29).
What are the key properties of ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 431.41 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(2,5-dimethylphenyl)carbamoyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 52585142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).