3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide

C27H24ClF3N4O3 — CID 135749926

IUPAC3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H24ClF3N4O3/c1-2-33-26(38)25-23(24(34-35-25)18-11-20(28)22(37)12-21(18)36)16-8-5-6-15(10-16)13-32-14-17-7-3-4-9-19(17)27(29,30)31/h3-12,32,36-37H,2,13-14H2,1H3,(H,33,38)(H,34,35)
InChIKeyZTEUZIUQSSFLER-UHFFFAOYSA-N
MW544.96 g/mol
LogP5.87
Rot. Bonds8

About 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide

3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide (PubChem CID 135749926) has the molecular formula C27H24ClF3N4O3 and a molecular weight of 544.96 g/mol. Its IUPAC name is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide
PubChem CID135749926
Molecular FormulaC27H24ClF3N4O3
Molecular Weight544.96 g/mol
Exact Mass544.15
IUPAC Name3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide
SMILESCCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCc2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H24ClF3N4O3/c1-2-33-26(38)25-23(24(34-35-25)18-11-20(28)22(37)12-21(18)36)16-8-5-6-15(10-16)13-32-14-17-7-3-4-9-19(17)27(29,30)31/h3-12,32,36-37H,2,13-14H2,1H3,(H,33,38)(H,34,35)
InChIKeyZTEUZIUQSSFLER-UHFFFAOYSA-N
XLogP5.87
TPSA110.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.96
LogP ≤ 55.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide (CID 135749926) is 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide is CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(CNCc2ccccc2C(F)(F)F)c1.
What is the InChIKey of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide?
The InChIKey is ZTEUZIUQSSFLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O3/c1-2-33-26(38)25-23(24(34-35-25)18-11-20(28)22(37)12-21(18)36)16-8-5-6-15(10-16)13-32-14-17-7-3-4-9-19(17)27(29,30)31/h3-12,32,36-37H,2,13-14H2,1H3,(H,33,38)(H,34,35).
What are the key properties of 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide?
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide has a molecular weight of 544.96 g/mol, XLogP of 5.87, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-[3-[[[2-(trifluoromethyl)phenyl]methylamino]methyl]phenyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135749926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).