3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole

C38H44F3N5 — CID 163495790

IUPAC3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole
SMILESCC(C)c1cn(C2CC2)c2ccccc12.CC(C)n1nc(C(F)(F)F)c2ccccc21.CC(C)n1nc(C2CC2)c2ccccc21
InChIInChI=1S/C14H17N.C13H16N2.C11H11F3N2/c1-10(2)13-9-15(11-7-8-11)14-6-4-3-5-12(13)14;1-9(2)15-12-6-4-3-5-11(12)13(14-15)10-7-8-10;1-7(2)16-9-6-4-3-5-8(9)10(15-16)11(12,13)14/h3-6,9-11H,7-8H2,1-2H3;3-6,9-10H,7-8H2,1-2H3;3-7H,1-2H3
InChIKeyCQOSETYJZLRLRS-UHFFFAOYSA-N
MW627.80 g/mol
LogP11.23
Rot. Bonds5

About 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole

3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole (PubChem CID 163495790) has the molecular formula C38H44F3N5 and a molecular weight of 627.80 g/mol. Its IUPAC name is 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole.

Molecular Properties

Compound Name3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole
PubChem CID163495790
Molecular FormulaC38H44F3N5
Molecular Weight627.80 g/mol
Exact Mass627.35
IUPAC Name3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole
SMILESCC(C)c1cn(C2CC2)c2ccccc12.CC(C)n1nc(C(F)(F)F)c2ccccc21.CC(C)n1nc(C2CC2)c2ccccc21
InChIInChI=1S/C14H17N.C13H16N2.C11H11F3N2/c1-10(2)13-9-15(11-7-8-11)14-6-4-3-5-12(13)14;1-9(2)15-12-6-4-3-5-11(12)13(14-15)10-7-8-10;1-7(2)16-9-6-4-3-5-8(9)10(15-16)11(12,13)14/h3-6,9-11H,7-8H2,1-2H3;3-6,9-10H,7-8H2,1-2H3;3-7H,1-2H3
InChIKeyCQOSETYJZLRLRS-UHFFFAOYSA-N
XLogP11.23
TPSA40.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)indole
CID 71508640
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-3-yl)indole
CID 71508713
1-Pentyl-3-[(1-pentylindol-1-ium-3-ylidene)-(1-pentylindol-3-yl)methyl]indole
CID 52948379
1,2,3,4-tetramethyl-8-phenyl-2H-dipyrrolo[1,2-b:3',4'-d]pyridazine
CID 946227
US10174024, Example 77
CID 122689894
3-(1-Methylpiperidin-4-yl)-5-(2-methylpyrazol-3-yl)-1-pyridin-4-ylindole
CID 71508682
1-(4-Fluorophenyl)-3-(1-methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)indole
CID 71508683
3-(1-Methylpiperidin-4-yl)-5-(1-methylpyrazol-4-yl)-1-pyridin-4-ylindole
CID 71508684
1-methyl-5-[2-(6-methyl-pyridin-2-yl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-1H-indole
CID 9973794
6-(3,5-Dimethyltriazol-4-yl)-1-[(1,4,4-trifluorocyclohexyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 90426828
1-[(4,4-Difluorocyclohexyl)methyl]-6-(3,5-dimethyltriazol-4-yl)-3-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]pyrrolo[3,2-b]pyridine
CID 118059767
US10112941, Example 377
CID 121422544

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole?
The IUPAC name of 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole (CID 163495790) is 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole.
What is the SMILES notation for 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole?
The canonical SMILES for 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole is CC(C)c1cn(C2CC2)c2ccccc12.CC(C)n1nc(C(F)(F)F)c2ccccc21.CC(C)n1nc(C2CC2)c2ccccc21.
What is the InChIKey of 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole?
The InChIKey is CQOSETYJZLRLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N.C13H16N2.C11H11F3N2/c1-10(2)13-9-15(11-7-8-11)14-6-4-3-5-12(13)14;1-9(2)15-12-6-4-3-5-11(12)13(14-15)10-7-8-10;1-7(2)16-9-6-4-3-5-8(9)10(15-16)11(12,13)14/h3-6,9-11H,7-8H2,1-2H3;3-6,9-10H,7-8H2,1-2H3;3-7H,1-2H3.
What are the key properties of 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole?
3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole has a molecular weight of 627.80 g/mol, XLogP of 11.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-propan-2-ylindazole;1-cyclopropyl-3-propan-2-ylindole;1-propan-2-yl-3-(trifluoromethyl)indazole is sourced from PubChem (CID 163495790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).