ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate

C25H18ClF6N3O6 — CID 88698323

IUPACethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)C(=C=O)N(C(=O)N(C(=O)OC)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H18ClF6N3O6/c1-4-41-20(37)23(2)18(12-36)35(33-19(23)13-5-10-16(17(26)11-13)25(30,31)32)21(38)34(22(39)40-3)15-8-6-14(7-9-15)24(27,28)29/h5-11H,4H2,1-3H3
InChIKeyZHYFITRBWOEYBN-UHFFFAOYSA-N
MW605.88 g/mol
LogP6.08
Rot. Bonds4

About ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate

ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate (PubChem CID 88698323) has the molecular formula C25H18ClF6N3O6 and a molecular weight of 605.88 g/mol. Its IUPAC name is ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate
PubChem CID88698323
Molecular FormulaC25H18ClF6N3O6
Molecular Weight605.88 g/mol
Exact Mass605.08
IUPAC Nameethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)C(=C=O)N(C(=O)N(C(=O)OC)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H18ClF6N3O6/c1-4-41-20(37)23(2)18(12-36)35(33-19(23)13-5-10-16(17(26)11-13)25(30,31)32)21(38)34(22(39)40-3)15-8-6-14(7-9-15)24(27,28)29/h5-11H,4H2,1-3H3
InChIKeyZHYFITRBWOEYBN-UHFFFAOYSA-N
XLogP6.08
TPSA105.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.88
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-bromophenyl)-(2-methoxy-2-oxoacetyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852551
ethyl 2-[(4-bromophenyl)-methoxycarbonylsulfanylcarbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852403
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
CID 19852713
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazole-4-carboxylate
CID 139656453
methyl N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 19852061
ethyl N-(4-bromophenyl)-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazole-2-carbonyl]carbamate
CID 19852780
methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
CID 139656693
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[(3-methoxycarbonylphenyl)carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852206
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-ethyl-2-(phenylcarbamoyl)-3H-pyrazole-4-carboxylate
CID 152541398
ethyl N-(4-bromophenyl)-N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]carbamate
CID 139656621
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852392
2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-formyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139656425

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate (CID 88698323) is ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate is CCOC(=O)C1(C)C(=C=O)N(C(=O)N(C(=O)OC)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate?
The InChIKey is ZHYFITRBWOEYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF6N3O6/c1-4-41-20(37)23(2)18(12-36)35(33-19(23)13-5-10-16(17(26)11-13)25(30,31)32)21(38)34(22(39)40-3)15-8-6-14(7-9-15)24(27,28)29/h5-11H,4H2,1-3H3.
What are the key properties of ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate?
ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate has a molecular weight of 605.88 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[methoxycarbonyl-[4-(trifluoromethyl)phenyl]carbamoyl]-4-methyl-5-(oxomethylidene)pyrazole-4-carboxylate is sourced from PubChem (CID 88698323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).