ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate

C23H21ClF3N3O4 — CID 139656780

IUPACethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(CC(=O)N(C=O)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N3O4/c1-3-34-21(33)22(2)13-29(28-20(22)15-4-8-17(24)9-5-15)12-19(32)30(14-31)18-10-6-16(7-11-18)23(25,26)27/h4-11,14H,3,12-13H2,1-2H3
InChIKeyGSJGBWTVDPBGHP-UHFFFAOYSA-N
MW495.89 g/mol
LogP4.14
Rot. Bonds7

About ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate (PubChem CID 139656780) has the molecular formula C23H21ClF3N3O4 and a molecular weight of 495.89 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate
PubChem CID139656780
Molecular FormulaC23H21ClF3N3O4
Molecular Weight495.89 g/mol
Exact Mass495.12
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate
SMILESCCOC(=O)C1(C)CN(CC(=O)N(C=O)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C23H21ClF3N3O4/c1-3-34-21(33)22(2)13-29(28-20(22)15-4-8-17(24)9-5-15)12-19(32)30(14-31)18-10-6-16(7-11-18)23(25,26)27/h4-11,14H,3,12-13H2,1-2H3
InChIKeyGSJGBWTVDPBGHP-UHFFFAOYSA-N
XLogP4.14
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.89
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(4-chlorophenyl)-2-[formyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-4-methyl-3H-pyrazole-4-carboxylate
CID 19852590
ethyl 2-[2-[4-bromo-N-(dimethylcarbamoyl)anilino]-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656580
methyl 2-[2-(4-chloro-N-(2-methoxy-2-oxoacetyl)anilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656145
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
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate
CID 139656404
2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-(2-methoxyethylsulfanyl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139656184
methyl [N-[2-[5-(4-chlorophenyl)-4-methyl-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
CID 139656235
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 139656873
N-acetyl-2-[5-(4-chlorophenyl)-4-methoxy-4-(3-methylsulfanylpropyl)-3H-pyrazol-2-yl]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 139656461
methyl [N-[2-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazol-2-yl]acetyl]-4-(trifluoromethyl)anilino]sulfanylformate
CID 139656693
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-methyl-4-propanoyl-3H-pyrazol-2-yl]acetamide
CID 139656586
ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-2-[(2-nitrophenyl)sulfanyl-[4-(trifluoromethyl)phenyl]carbamoyl]-3H-pyrazole-4-carboxylate
CID 19852713

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate (CID 139656780) is ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate is CCOC(=O)C1(C)CN(CC(=O)N(C=O)c2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate?
The InChIKey is GSJGBWTVDPBGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N3O4/c1-3-34-21(33)22(2)13-29(28-20(22)15-4-8-17(24)9-5-15)12-19(32)30(14-31)18-10-6-16(7-11-18)23(25,26)27/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate has a molecular weight of 495.89 g/mol, XLogP of 4.14, 7 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-[2-[N-formyl-4-(trifluoromethyl)anilino]-2-oxoethyl]-4-methyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 139656780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).