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

C27H20ClF6N3O4 — CID 19852238

IUPACethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(C(F)(F)F)cc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClF6N3O4/c1-2-40-23(38)25(17-5-7-18(8-6-17)26(29,30)31)15-37(36-22(25)16-3-9-19(28)10-4-16)24(39)35-20-11-13-21(14-12-20)41-27(32,33)34/h3-14H,2,15H2,1H3,(H,35,39)
InChIKeyHMYPXFIFDVMISU-UHFFFAOYSA-N
MW599.92 g/mol
LogP7.01
Rot. Bonds6

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

ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate (PubChem CID 19852238) has the molecular formula C27H20ClF6N3O4 and a molecular weight of 599.92 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
PubChem CID19852238
Molecular FormulaC27H20ClF6N3O4
Molecular Weight599.92 g/mol
Exact Mass599.10
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(c2ccc(C(F)(F)F)cc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C27H20ClF6N3O4/c1-2-40-23(38)25(17-5-7-18(8-6-17)26(29,30)31)15-37(36-22(25)16-3-9-19(28)10-4-16)24(39)35-20-11-13-21(14-12-20)41-27(32,33)34/h3-14H,2,15H2,1H3,(H,35,39)
InChIKeyHMYPXFIFDVMISU-UHFFFAOYSA-N
XLogP7.01
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.92
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 139656873
5-(4-chlorophenyl)-4-methyl-4-(2-methylprop-2-enyl)-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852198
5-(4-chlorophenyl)-4-(methylsulfanylmethyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852747
ethyl 2-[(4-bromophenyl)carbamoyl]-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(difluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 19852160
4-(4-chlorophenyl)-5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 88626951
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carbonyl chloride
CID 18980972
5-(4-chlorophenyl)-4-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylic acid
CID 18980917
4-acetyl-5-(4-chlorophenyl)-4-(3-methylsulfanylpropyl)-N-[4-(trifluoromethyl)phenyl]-3H-pyrazole-2-carboxamide
CID 19852074
5-(4-chlorophenyl)-4-(3-cyanopropyl)-4-phenyl-N-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-2-carboxamide
CID 19852872
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate
CID 139656404
ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852590
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-2-[[4-(difluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852392

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate (CID 19852238) is ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate is CCOC(=O)C1(c2ccc(C(F)(F)F)cc2)CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate?
The InChIKey is HMYPXFIFDVMISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF6N3O4/c1-2-40-23(38)25(17-5-7-18(8-6-17)26(29,30)31)15-37(36-22(25)16-3-9-19(28)10-4-16)24(39)35-20-11-13-21(14-12-20)41-27(32,33)34/h3-14H,2,15H2,1H3,(H,35,39).
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate has a molecular weight of 599.92 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 19852238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).