N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide

C26H26Cl2F3N3O3 — CID 11512383

IUPACN-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide
SMILESO=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H26Cl2F3N3O3/c27-17-8-11-22(21(28)14-17)34-24(16-6-9-19(10-7-16)37-13-12-26(29,30)31)20(15-35)23(33-34)25(36)32-18-4-2-1-3-5-18/h6-11,14,18,35H,1-5,12-13,15H2,(H,32,36)
InChIKeyHVALTBDHGDWUOV-UHFFFAOYSA-N
MW556.41 g/mol
LogP6.73
Rot. Bonds8

About N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide

N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 11512383) has the molecular formula C26H26Cl2F3N3O3 and a molecular weight of 556.41 g/mol. Its IUPAC name is N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide
PubChem CID11512383
Molecular FormulaC26H26Cl2F3N3O3
Molecular Weight556.41 g/mol
Exact Mass555.13
IUPAC NameN-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide
SMILESO=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H26Cl2F3N3O3/c27-17-8-11-22(21(28)14-17)34-24(16-6-9-19(10-7-16)37-13-12-26(29,30)31)20(15-35)23(33-34)25(36)32-18-4-2-1-3-5-18/h6-11,14,18,35H,1-5,12-13,15H2,(H,32,36)
InChIKeyHVALTBDHGDWUOV-UHFFFAOYSA-N
XLogP6.73
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.41
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide (CID 11512383) is N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide is O=C(NC1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCCC(F)(F)F)cc2)c1CO.
What is the InChIKey of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is HVALTBDHGDWUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F3N3O3/c27-17-8-11-22(21(28)14-17)34-24(16-6-9-19(10-7-16)37-13-12-26(29,30)31)20(15-35)23(33-34)25(36)32-18-4-2-1-3-5-18/h6-11,14,18,35H,1-5,12-13,15H2,(H,32,36).
What are the key properties of N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide?
N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 556.41 g/mol, XLogP of 6.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-1-(2,4-dichlorophenyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 11512383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).