6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole

C18H27IN4 — CID 162165555

IUPAC6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole
SMILESCC1(C)CCc2c(I)n[nH]c2C1.CC1(C)CCc2cn[nH]c2C1
InChIInChI=1S/C9H13IN2.C9H14N2/c1-9(2)4-3-6-7(5-9)11-12-8(6)10;1-9(2)4-3-7-6-10-11-8(7)5-9/h3-5H2,1-2H3,(H,11,12);6H,3-5H2,1-2H3,(H,10,11)
InChIKeyZNBPXUYQOSMTJT-UHFFFAOYSA-N
MW426.35 g/mol
LogP4.45
Rot. Bonds

About 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole

6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole (PubChem CID 162165555) has the molecular formula C18H27IN4 and a molecular weight of 426.35 g/mol. Its IUPAC name is 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole.

Molecular Properties

Compound Name6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole
PubChem CID162165555
Molecular FormulaC18H27IN4
Molecular Weight426.35 g/mol
Exact Mass426.13
IUPAC Name6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole
SMILESCC1(C)CCc2c(I)n[nH]c2C1.CC1(C)CCc2cn[nH]c2C1
InChIInChI=1S/C9H13IN2.C9H14N2/c1-9(2)4-3-6-7(5-9)11-12-8(6)10;1-9(2)4-3-7-6-10-11-8(7)5-9/h3-5H2,1-2H3,(H,11,12);6H,3-5H2,1-2H3,(H,10,11)
InChIKeyZNBPXUYQOSMTJT-UHFFFAOYSA-N
XLogP4.45
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5,5-dimethyl-1,4,6,7-tetrahydroindazole;ethane
CID 144881790
spiro[1,3-dioxolane-2,6'-1,4,5,7-tetrahydroindazole]
CID 130730203
3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-N-methylaniline
CID 144999929
5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-2,3-dihydroisoindol-1-one
CID 144999746
5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1-methylpyrrolo[2,3-b]pyridine
CID 145000696
3,3,8-trimethyl-2,4-dihydro-1H-naphthalene
CID 59978113
4-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-3H-benzimidazol-5-yl]morpholine
CID 139966343
4-[5-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 46239740
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-fluoro-N-[(4-methyl-3-pyridinyl)methyl]pyridin-2-amine
CID 145000125
2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-N-ethyl-3H-benzimidazole-5-carboxamide
CID 139966344
1-[3-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)phenyl]-3-ethylurea
CID 144999837
4-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-6-(methylamino)pyridine-2-carbaldehyde
CID 145000491

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole?
The IUPAC name of 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole (CID 162165555) is 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole.
What is the SMILES notation for 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole?
The canonical SMILES for 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole is CC1(C)CCc2c(I)n[nH]c2C1.CC1(C)CCc2cn[nH]c2C1.
What is the InChIKey of 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole?
The InChIKey is ZNBPXUYQOSMTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IN2.C9H14N2/c1-9(2)4-3-6-7(5-9)11-12-8(6)10;1-9(2)4-3-7-6-10-11-8(7)5-9/h3-5H2,1-2H3,(H,11,12);6H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole?
6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole has a molecular weight of 426.35 g/mol, XLogP of 4.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1,4,5,7-tetrahydroindazole;3-iodo-6,6-dimethyl-1,4,5,7-tetrahydroindazole is sourced from PubChem (CID 162165555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).