1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol

C14H16N4S — CID 176982722

IUPAC1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol
SMILESCC(S)c1ccc2c(c1)c(-c1cnn(C)c1)nn2C
InChIInChI=1S/C14H16N4S/c1-9(19)10-4-5-13-12(6-10)14(16-18(13)3)11-7-15-17(2)8-11/h4-9,19H,1-3H3
InChIKeyHJJRKJNZEVWFPP-UHFFFAOYSA-N
MW272.38 g/mol
LogP2.96
Rot. Bonds2

About 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol

1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol (PubChem CID 176982722) has the molecular formula C14H16N4S and a molecular weight of 272.38 g/mol. Its IUPAC name is 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol.

Molecular Properties

Compound Name1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol
PubChem CID176982722
Molecular FormulaC14H16N4S
Molecular Weight272.38 g/mol
Exact Mass272.11
IUPAC Name1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol
SMILESCC(S)c1ccc2c(c1)c(-c1cnn(C)c1)nn2C
InChIInChI=1S/C14H16N4S/c1-9(19)10-4-5-13-12(6-10)14(16-18(13)3)11-7-15-17(2)8-11/h4-9,19H,1-3H3
InChIKeyHJJRKJNZEVWFPP-UHFFFAOYSA-N
XLogP2.96
TPSA35.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

methyl-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethyl]sulfanium
CID 176985413
5-tert-butyl-3-cyclopropyl-1-methylindazole;5-tert-butyl-1-methyl-3-(1-methylpyrazol-4-yl)indazole
CID 158800089
carbamoyl 8-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-1,7-naphthyridine-6-carboxylate
CID 175346570
(8R)-8-methyl-11-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-9,12-diazatricyclo[8.4.0.02,5]tetradeca-1(10),11,13-trien-6-one
CID 145058153
N-(1-methylindazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)indazol-1-yl]acetamide
CID 46983985
5-chloro-3-(3-chlorophenyl)-1-methylindazole
CID 166430746
1-methyl-3-pyrimidin-5-ylindazol-5-ol
CID 166449884
4-(2-fluoro-5-propan-2-ylphenyl)-1-methylpyrazole
CID 121383038
N-methyl-1-[4-(1-methylpyrazol-4-yl)phenyl]ethanamine
CID 61033157
2-(1-methylpyrazol-4-yl)-7-propan-2-ylquinoline
CID 167447426
3-(3,6-dihydro-2H-thiopyran-4-yl)-1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carbaldehyde
CID 139556360
1-[1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]-3-(oxolan-3-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]ethanone
CID 139530508

Frequently Asked Questions

What is the IUPAC name of 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol?
The IUPAC name of 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol (CID 176982722) is 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol.
What is the SMILES notation for 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol?
The canonical SMILES for 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol is CC(S)c1ccc2c(c1)c(-c1cnn(C)c1)nn2C.
What is the InChIKey of 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol?
The InChIKey is HJJRKJNZEVWFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4S/c1-9(19)10-4-5-13-12(6-10)14(16-18(13)3)11-7-15-17(2)8-11/h4-9,19H,1-3H3.
What are the key properties of 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol?
1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol has a molecular weight of 272.38 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-methyl-3-(1-methylpyrazol-4-yl)indazol-5-yl]ethanethiol is sourced from PubChem (CID 176982722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).