(5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

C17H18F3N3O2 — CID 146105146

IUPAC(5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCc3ccccc3C(F)(F)F)n[nH]c2[C@H](C)O1
InChIInChI=1S/C17H18F3N3O2/c1-9-7-12-14(10(2)25-9)22-23-15(12)16(24)21-8-11-5-3-4-6-13(11)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,21,24)(H,22,23)/t9-,10+/m1/s1
InChIKeyZFLAGEPWXIHLRX-ZJUUUORDSA-N
MW353.34 g/mol
LogP3.38
Rot. Bonds3

About (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide

(5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (PubChem CID 146105146) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name(5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
PubChem CID146105146
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name(5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide
SMILESC[C@@H]1Cc2c(C(=O)NCc3ccccc3C(F)(F)F)n[nH]c2[C@H](C)O1
InChIInChI=1S/C17H18F3N3O2/c1-9-7-12-14(10(2)25-9)22-23-15(12)16(24)21-8-11-5-3-4-6-13(11)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,21,24)(H,22,23)/t9-,10+/m1/s1
InChIKeyZFLAGEPWXIHLRX-ZJUUUORDSA-N
XLogP3.38
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The IUPAC name of (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide (CID 146105146) is (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide.
What is the SMILES notation for (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The canonical SMILES for (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is C[C@@H]1Cc2c(C(=O)NCc3ccccc3C(F)(F)F)n[nH]c2[C@H](C)O1.
What is the InChIKey of (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
The InChIKey is ZFLAGEPWXIHLRX-ZJUUUORDSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-9-7-12-14(10(2)25-9)22-23-15(12)16(24)21-8-11-5-3-4-6-13(11)17(18,19)20/h3-6,9-10H,7-8H2,1-2H3,(H,21,24)(H,22,23)/t9-,10+/m1/s1.
What are the key properties of (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide?
(5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide has a molecular weight of 353.34 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S)-5,7-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]-1,4,5,7-tetrahydropyrano[4,3-d]pyrazole-3-carboxamide is sourced from PubChem (CID 146105146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).