(4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole

C11H16N2 — CID 101431968

IUPAC(4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole
SMILESC=C(C)[C@@H]1CC[C@H](C)c2[nH]ncc21
InChIInChI=1S/C11H16N2/c1-7(2)9-5-4-8(3)11-10(9)6-12-13-11/h6,8-9H,1,4-5H2,2-3H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyWICJRJPKCIRYKC-IUCAKERBSA-N
MW176.26 g/mol
LogP2.97
Rot. Bonds1

About (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole

(4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole (PubChem CID 101431968) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole.

Molecular Properties

Compound Name(4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole
PubChem CID101431968
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name(4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole
SMILESC=C(C)[C@@H]1CC[C@H](C)c2[nH]ncc21
InChIInChI=1S/C11H16N2/c1-7(2)9-5-4-8(3)11-10(9)6-12-13-11/h6,8-9H,1,4-5H2,2-3H3,(H,12,13)/t8-,9-/m0/s1
InChIKeyWICJRJPKCIRYKC-IUCAKERBSA-N
XLogP2.97
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[(4R,7S)-7-methyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]benzonitrile
CID 71140799
1-(5-cyclopropyl-1H-pyrazol-4-yl)ethanone
CID 83872450
(1R,4S)-5,6-dimethoxy-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4-tetrahydronaphthalene
CID 14864209
1-[5-(oxan-4-yl)-1H-pyrazol-4-yl]ethanone
CID 105448069
ethane;5,7,9-trimethyl-1,4,6,7,8,9-hexahydropyrazolo[4,5-c]azocine
CID 145356794
(7S)-7-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,5-c]pyridine
CID 125451348
4-chloro-5-cyclobutyl-1H-pyrazole
CID 119055024
1-(5-amino-1H-pyrazol-4-yl)ethenol;ethane
CID 142866726
4-(4-cyclobutyl-1H-pyrazol-5-yl)piperidine
CID 115024346
azetidin-1-yl-(4-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl)methanone
CID 166254151
[(3S)-3-methyl-2,3-dihydroindol-1-yl]-[5-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl]methanone
CID 129330408
4-ethyl-5-prop-1-en-2-yl-1H-pyrazole
CID 138671207

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole?
The IUPAC name of (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole (CID 101431968) is (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole.
What is the SMILES notation for (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole?
The canonical SMILES for (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole is C=C(C)[C@@H]1CC[C@H](C)c2[nH]ncc21.
What is the InChIKey of (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole?
The InChIKey is WICJRJPKCIRYKC-IUCAKERBSA-N. The full InChI is InChI=1S/C11H16N2/c1-7(2)9-5-4-8(3)11-10(9)6-12-13-11/h6,8-9H,1,4-5H2,2-3H3,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole?
(4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole has a molecular weight of 176.26 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S)-7-methyl-4-prop-1-en-2-yl-4,5,6,7-tetrahydro-1H-indazole is sourced from PubChem (CID 101431968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).