1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

C22H22ClF3N4O — CID 91357633

IUPAC1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C22H22ClF3N4O/c1-3-29(18-6-4-5-15(2)13-18)12-11-27-21(31)19-14-28-30(20(19)22(24,25)26)17-9-7-16(23)8-10-17/h4-10,13-14H,3,11-12H2,1-2H3,(H,27,31)
InChIKeySJLMLFMPLNSQSQ-UHFFFAOYSA-N
MW450.89 g/mol
LogP5.11
Rot. Bonds7

About 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 91357633) has the molecular formula C22H22ClF3N4O and a molecular weight of 450.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID91357633
Molecular FormulaC22H22ClF3N4O
Molecular Weight450.89 g/mol
Exact Mass450.14
IUPAC Name1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCN(CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C22H22ClF3N4O/c1-3-29(18-6-4-5-15(2)13-18)12-11-27-21(31)19-14-28-30(20(19)22(24,25)26)17-9-7-16(23)8-10-17/h4-10,13-14H,3,11-12H2,1-2H3,(H,27,31)
InChIKeySJLMLFMPLNSQSQ-UHFFFAOYSA-N
XLogP5.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-chloro-2-pyridinyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91584626
N-(2-aminoethyl)-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 122135515
1-(4-chlorophenyl)-N-[(3-chlorophenyl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 18226723
1-(4-chlorophenyl)-N-[2-(3-hydroxyphenyl)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 91583772
1-(4-chlorophenyl)-N-[2-(diethylamino)propyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55675778
1-(3-chlorophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 32535150
N-[3-(N-ethylanilino)propyl]-1-(2-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 112813848
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
1-(4-chlorophenyl)-N'-(2-methylbenzoyl)-5-(trifluoromethyl)pyrazole-4-carbohydrazide
CID 55454920
1-(4-chlorophenyl)-N-[(5-ethylthiophen-2-yl)methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46475869
N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]-1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 24547905
1-(3-chlorophenyl)-N-[2-(2-methylpropanoylamino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 33123277

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 91357633) is 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is CCN(CCNC(=O)c1cnn(-c2ccc(Cl)cc2)c1C(F)(F)F)c1cccc(C)c1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is SJLMLFMPLNSQSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N4O/c1-3-29(18-6-4-5-15(2)13-18)12-11-27-21(31)19-14-28-30(20(19)22(24,25)26)17-9-7-16(23)8-10-17/h4-10,13-14H,3,11-12H2,1-2H3,(H,27,31).
What are the key properties of 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 450.89 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 91357633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).