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

C26H24Cl2F5N3O3 — CID 11498014

IUPAC1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H24Cl2F5N3O3/c27-16-3-6-21(20(28)13-16)36-23(15-1-4-18(5-2-15)39-12-11-26(31,32)33)19(14-37)22(35-36)24(38)34-17-7-9-25(29,30)10-8-17/h1-6,13,17,37H,7-12,14H2,(H,34,38)
InChIKeyWLJDLOFKCVFTDW-UHFFFAOYSA-N
MW592.39 g/mol
LogP6.98
Rot. Bonds8

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

1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 11498014) has the molecular formula C26H24Cl2F5N3O3 and a molecular weight of 592.39 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide
PubChem CID11498014
Molecular FormulaC26H24Cl2F5N3O3
Molecular Weight592.39 g/mol
Exact Mass591.11
IUPAC Name1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCCC(F)(F)F)cc2)c1CO
InChIInChI=1S/C26H24Cl2F5N3O3/c27-16-3-6-21(20(28)13-16)36-23(15-1-4-18(5-2-15)39-12-11-26(31,32)33)19(14-37)22(35-36)24(38)34-17-7-9-25(29,30)10-8-17/h1-6,13,17,37H,7-12,14H2,(H,34,38)
InChIKeyWLJDLOFKCVFTDW-UHFFFAOYSA-N
XLogP6.98
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.39
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide (CID 11498014) is 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide is O=C(NC1CCC(F)(F)CC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(OCCC(F)(F)F)cc2)c1CO.
What is the InChIKey of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is WLJDLOFKCVFTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F5N3O3/c27-16-3-6-21(20(28)13-16)36-23(15-1-4-18(5-2-15)39-12-11-26(31,32)33)19(14-37)22(35-36)24(38)34-17-7-9-25(29,30)10-8-17/h1-6,13,17,37H,7-12,14H2,(H,34,38).
What are the key properties of 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide?
1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 592.39 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-N-(4,4-difluorocyclohexyl)-4-(hydroxymethyl)-5-[4-(3,3,3-trifluoropropoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 11498014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).