N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide

C21H22F3N5O2 — CID 66875458

IUPACN-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide
SMILESCn1ccc(NC(=O)c2ccc(OCCn3nc(C(F)(F)F)c4c3CCCC4)cc2)n1
InChIInChI=1S/C21H22F3N5O2/c1-28-11-10-18(26-28)25-20(30)14-6-8-15(9-7-14)31-13-12-29-17-5-3-2-4-16(17)19(27-29)21(22,23)24/h6-11H,2-5,12-13H2,1H3,(H,25,26,30)
InChIKeyKVGCLTWLJDBIDA-UHFFFAOYSA-N
MW433.43 g/mol
LogP3.85
Rot. Bonds6

About N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide

N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide (PubChem CID 66875458) has the molecular formula C21H22F3N5O2 and a molecular weight of 433.43 g/mol. Its IUPAC name is N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide.

Molecular Properties

Compound NameN-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide
PubChem CID66875458
Molecular FormulaC21H22F3N5O2
Molecular Weight433.43 g/mol
Exact Mass433.17
IUPAC NameN-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide
SMILESCn1ccc(NC(=O)c2ccc(OCCn3nc(C(F)(F)F)c4c3CCCC4)cc2)n1
InChIInChI=1S/C21H22F3N5O2/c1-28-11-10-18(26-28)25-20(30)14-6-8-15(9-7-14)31-13-12-29-17-5-3-2-4-16(17)19(27-29)21(22,23)24/h6-11H,2-5,12-13H2,1H3,(H,25,26,30)
InChIKeyKVGCLTWLJDBIDA-UHFFFAOYSA-N
XLogP3.85
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide?
The IUPAC name of N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide (CID 66875458) is N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide.
What is the SMILES notation for N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide?
The canonical SMILES for N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide is Cn1ccc(NC(=O)c2ccc(OCCn3nc(C(F)(F)F)c4c3CCCC4)cc2)n1.
What is the InChIKey of N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide?
The InChIKey is KVGCLTWLJDBIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O2/c1-28-11-10-18(26-28)25-20(30)14-6-8-15(9-7-14)31-13-12-29-17-5-3-2-4-16(17)19(27-29)21(22,23)24/h6-11H,2-5,12-13H2,1H3,(H,25,26,30).
What are the key properties of N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide?
N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide has a molecular weight of 433.43 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpyrazol-3-yl)-4-[2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethoxy]benzamide is sourced from PubChem (CID 66875458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).