ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate

C22H19ClF3N3O5 — CID 19852590

IUPACethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(C=O)c2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF3N3O5/c1-3-33-19(31)21(2)12-29(27-18(21)14-4-6-15(23)7-5-14)20(32)28(13-30)16-8-10-17(11-9-16)34-22(24,25)26/h4-11,13H,3,12H2,1-2H3
InChIKeyXABGQIIVQNAVFA-UHFFFAOYSA-N
MW497.86 g/mol
LogP4.61
Rot. Bonds6

About ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 19852590) has the molecular formula C22H19ClF3N3O5 and a molecular weight of 497.86 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID19852590
Molecular FormulaC22H19ClF3N3O5
Molecular Weight497.86 g/mol
Exact Mass497.10
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(C(=O)N(C=O)c2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H19ClF3N3O5/c1-3-33-19(31)21(2)12-29(27-18(21)14-4-6-15(23)7-5-14)20(32)28(13-30)16-8-10-17(11-9-16)34-22(24,25)26/h4-11,13H,3,12H2,1-2H3
InChIKeyXABGQIIVQNAVFA-UHFFFAOYSA-N
XLogP4.61
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.86
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 19852590) is ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(C(=O)N(C=O)c2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is XABGQIIVQNAVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N3O5/c1-3-33-19(31)21(2)12-29(27-18(21)14-4-6-15(23)7-5-14)20(32)28(13-30)16-8-10-17(11-9-16)34-22(24,25)26/h4-11,13H,3,12H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 497.86 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).