5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide

C21H25F3N4O3 — CID 147449651

IUPAC5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CCC(O)CC2)n([C@@H](C)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H25F3N4O3/c1-12(13-3-5-14(6-4-13)21(22,23)24)28-18(11-17(27-28)19(30)25-2)20(31)26-15-7-9-16(29)10-8-15/h3-6,11-12,15-16,29H,7-10H2,1-2H3,(H,25,30)(H,26,31)/t12-,15?,16?/m0/s1
InChIKeyDXUULHNXDBPSSF-JQRITLKVSA-N
MW438.45 g/mol
LogP2.90
Rot. Bonds5

About 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide

5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide (PubChem CID 147449651) has the molecular formula C21H25F3N4O3 and a molecular weight of 438.45 g/mol. Its IUPAC name is 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide.

Molecular Properties

Compound Name5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide
PubChem CID147449651
Molecular FormulaC21H25F3N4O3
Molecular Weight438.45 g/mol
Exact Mass438.19
IUPAC Name5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide
SMILESCNC(=O)c1cc(C(=O)NC2CCC(O)CC2)n([C@@H](C)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C21H25F3N4O3/c1-12(13-3-5-14(6-4-13)21(22,23)24)28-18(11-17(27-28)19(30)25-2)20(31)26-15-7-9-16(29)10-8-15/h3-6,11-12,15-16,29H,7-10H2,1-2H3,(H,25,30)(H,26,31)/t12-,15?,16?/m0/s1
InChIKeyDXUULHNXDBPSSF-JQRITLKVSA-N
XLogP2.90
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide?
The IUPAC name of 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide (CID 147449651) is 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide.
What is the SMILES notation for 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide?
The canonical SMILES for 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide is CNC(=O)c1cc(C(=O)NC2CCC(O)CC2)n([C@@H](C)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide?
The InChIKey is DXUULHNXDBPSSF-JQRITLKVSA-N. The full InChI is InChI=1S/C21H25F3N4O3/c1-12(13-3-5-14(6-4-13)21(22,23)24)28-18(11-17(27-28)19(30)25-2)20(31)26-15-7-9-16(29)10-8-15/h3-6,11-12,15-16,29H,7-10H2,1-2H3,(H,25,30)(H,26,31)/t12-,15?,16?/m0/s1.
What are the key properties of 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide?
5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide has a molecular weight of 438.45 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(4-hydroxycyclohexyl)-3-N-methyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]pyrazole-3,5-dicarboxamide is sourced from PubChem (CID 147449651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).