methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate

C24H24F3N3O3 — CID 90233532

IUPACmethyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc([C@H]2CC[C@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1
InChIInChI=1S/C24H24F3N3O3/c1-14-12-15(22(31)33-3)7-8-16(14)17-9-10-23(32,24(25,26)27)13-19-20(17)21(29-30(19)2)18-6-4-5-11-28-18/h4-8,11-12,17,32H,9-10,13H2,1-3H3/t17-,23-/m1/s1
InChIKeyKOJXCGMTMYLNKC-UZUQRXQVSA-N
MW459.47 g/mol
LogP4.34
Rot. Bonds3

About methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate

methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate (PubChem CID 90233532) has the molecular formula C24H24F3N3O3 and a molecular weight of 459.47 g/mol. Its IUPAC name is methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate
PubChem CID90233532
Molecular FormulaC24H24F3N3O3
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Namemethyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate
SMILESCOC(=O)c1ccc([C@H]2CC[C@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1
InChIInChI=1S/C24H24F3N3O3/c1-14-12-15(22(31)33-3)7-8-16(14)17-9-10-23(32,24(25,26)27)13-19-20(17)21(29-30(19)2)18-6-4-5-11-28-18/h4-8,11-12,17,32H,9-10,13H2,1-3H3/t17-,23-/m1/s1
InChIKeyKOJXCGMTMYLNKC-UZUQRXQVSA-N
XLogP4.34
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate with MolForge

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Related Compounds

Methyl 4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
CID 168280421
2-Cyclopentyl-4-pyrazolo[1,5-a]pyridin-3-ylbenzoic acid
CID 164611198
US10501449, Example 127-I
CID 137350966
Ethyl 2-(1-methyl-4-phenylpyrazol-3-yl)pyridine-4-carboxylate
CID 156770113
Ethyl 2-[1-methyl-4-(3-methylphenyl)pyrazol-3-yl]pyridine-4-carboxylate
CID 164611878
Ethyl 2-(1-methyl-4-phenanthren-9-ylpyrazol-3-yl)pyridine-4-carboxylate
CID 164625862
5-(1-Phenyl-3-pyridin-4-ylpyrazol-4-yl)-2-(trifluoromethyl)benzoic acid
CID 53307940
Methyl 5-({4-[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrazol-1-yl}methyl)pyridine-2-carboxylate
CID 57926138
Ethyl 6-[5-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylpyrazol-3-yl]-4-methylpyridine-3-carboxylate
CID 68023689
5-[1-(2-Hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-2-(trifluoromethyl)benzoic acid
CID 68273434
Methyl 3-(4-(trifluoromethyl)phenyl)pyrazolo[1,5-a]pyridine-5-carboxylate
CID 86720253
rac-4-((4R,7R)-7-hydroxy-1-methyl-3-(pyridin-2-yl)-7-(trifluoromethyl)-1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-4-yl)-3-methyl-N-(2-methylpyridin-3-yl)benzamide
CID 90233214

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate?
The IUPAC name of methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate (CID 90233532) is methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate is COC(=O)c1ccc([C@H]2CC[C@](O)(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.
What is the InChIKey of methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate?
The InChIKey is KOJXCGMTMYLNKC-UZUQRXQVSA-N. The full InChI is InChI=1S/C24H24F3N3O3/c1-14-12-15(22(31)33-3)7-8-16(14)17-9-10-23(32,24(25,26)27)13-19-20(17)21(29-30(19)2)18-6-4-5-11-28-18/h4-8,11-12,17,32H,9-10,13H2,1-3H3/t17-,23-/m1/s1.
What are the key properties of methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate?
methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate has a molecular weight of 459.47 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4R,7R)-7-hydroxy-1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-4,5,6,8-tetrahydrocyclohepta[c]pyrazol-4-yl]-3-methylbenzoate is sourced from PubChem (CID 90233532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).