methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate

C24H24F3N3O2 — CID 144648153

IUPACmethyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCC(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1
InChIInChI=1S/C24H24F3N3O2/c1-14-12-15(23(31)32-3)7-9-17(14)18-10-8-16(24(25,26)27)13-20-21(18)22(29-30(20)2)19-6-4-5-11-28-19/h4-7,9,11-12,16,18H,8,10,13H2,1-3H3
InChIKeyYJNQIZJSQQUXME-UHFFFAOYSA-N
MW443.47 g/mol
LogP5.22
Rot. Bonds3

About methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate

methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate (PubChem CID 144648153) has the molecular formula C24H24F3N3O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate
PubChem CID144648153
Molecular FormulaC24H24F3N3O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Namemethyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2CCC(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1
InChIInChI=1S/C24H24F3N3O2/c1-14-12-15(23(31)32-3)7-9-17(14)18-10-8-16(24(25,26)27)13-20-21(18)22(29-30(20)2)19-6-4-5-11-28-19/h4-7,9,11-12,16,18H,8,10,13H2,1-3H3
InChIKeyYJNQIZJSQQUXME-UHFFFAOYSA-N
XLogP5.22
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate with MolForge

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Related Compounds

Methyl 4-(4-(3-(pyridin-2-yl)-1H-pyrazol-4-yl)pyridin-2-yl)benzoate
CID 11508699
Methyl 4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]benzoate
CID 168271341
Methyl 4-[1-[2-[3-(1-methylpyrazol-4-yl)quinolin-6-yl]ethyl]-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
CID 168280421
Ethyl 4-[1-(pyridin-2-ylmethyl)indazol-3-yl]benzoate
CID 44451921
2-Cyclopentyl-4-pyrazolo[1,5-a]pyridin-3-ylbenzoic acid
CID 164611198
2,2,2-Trifluoroethyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164616135
US9828369, Example 8
CID 118928823
US10501449, Example 127-I
CID 137350966
Methyl 4-[1-(2,4-difluorophenyl)-4-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]pyrazol-3-yl]benzoate
CID 72546772
Ethyl 4-[4,5,5-trimethyl-2-(6-methyl-2-pyridinyl)-4,6-dihydropyrrolo[1,2-b]pyrazol-3-yl]benzoate
CID 145994104
Benzyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164609283
Methyl 2-(1-methylpyrazol-3-yl)pyridine-4-carboxylate
CID 164610883

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate?
The IUPAC name of methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate (CID 144648153) is methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate.
What is the SMILES notation for methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate?
The canonical SMILES for methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate is COC(=O)c1ccc(C2CCC(C(F)(F)F)Cc3c2c(-c2ccccn2)nn3C)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate?
The InChIKey is YJNQIZJSQQUXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N3O2/c1-14-12-15(23(31)32-3)7-9-17(14)18-10-8-16(24(25,26)27)13-20-21(18)22(29-30(20)2)19-6-4-5-11-28-19/h4-7,9,11-12,16,18H,8,10,13H2,1-3H3.
What are the key properties of methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate?
methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate has a molecular weight of 443.47 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-[1-methyl-3-pyridin-2-yl-7-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-4-yl]benzoate is sourced from PubChem (CID 144648153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).