1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

C20H18F6N4 — CID 87484623

IUPAC1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCc1cc(C(F)(F)F)nn1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H18F6N4/c1-12-10-17(19(21,22)23)27-29(12)11-13-6-8-14(9-7-13)30-16-5-3-2-4-15(16)18(28-30)20(24,25)26/h6-10H,2-5,11H2,1H3
InChIKeyFCAOWLQINSXDFQ-UHFFFAOYSA-N
MW428.38 g/mol
LogP5.34
Rot. Bonds3

About 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole

1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (PubChem CID 87484623) has the molecular formula C20H18F6N4 and a molecular weight of 428.38 g/mol. Its IUPAC name is 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.

Molecular Properties

Compound Name1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
PubChem CID87484623
Molecular FormulaC20H18F6N4
Molecular Weight428.38 g/mol
Exact Mass428.14
IUPAC Name1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole
SMILESCc1cc(C(F)(F)F)nn1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1
InChIInChI=1S/C20H18F6N4/c1-12-10-17(19(21,22)23)27-29(12)11-13-6-8-14(9-7-13)30-16-5-3-2-4-15(16)18(28-30)20(24,25)26/h6-10H,2-5,11H2,1H3
InChIKeyFCAOWLQINSXDFQ-UHFFFAOYSA-N
XLogP5.34
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The IUPAC name of 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole (CID 87484623) is 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole.
What is the SMILES notation for 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The canonical SMILES for 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is Cc1cc(C(F)(F)F)nn1Cc1ccc(-n2nc(C(F)(F)F)c3c2CCCC3)cc1.
What is the InChIKey of 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
The InChIKey is FCAOWLQINSXDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4/c1-12-10-17(19(21,22)23)27-29(12)11-13-6-8-14(9-7-13)30-16-5-3-2-4-15(16)18(28-30)20(24,25)26/h6-10H,2-5,11H2,1H3.
What are the key properties of 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole?
1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole has a molecular weight of 428.38 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydroindazole is sourced from PubChem (CID 87484623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).