7-methyl-1H-cyclohepta[c]pyrazole-7-thiol

C9H10N2S — CID 144790115

IUPAC7-methyl-1H-cyclohepta[c]pyrazole-7-thiol
SMILESCC1(S)C=CC=c2cn[nH]c2=C1
InChIInChI=1S/C9H10N2S/c1-9(12)4-2-3-7-6-10-11-8(7)5-9/h2-6,11-12H,1H3
InChIKeyADUGASFULKOWGN-UHFFFAOYSA-N
MW178.26 g/mol
LogP0.23
Rot. Bonds

About 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol

7-methyl-1H-cyclohepta[c]pyrazole-7-thiol (PubChem CID 144790115) has the molecular formula C9H10N2S and a molecular weight of 178.26 g/mol. Its IUPAC name is 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol.

Molecular Properties

Compound Name7-methyl-1H-cyclohepta[c]pyrazole-7-thiol
PubChem CID144790115
Molecular FormulaC9H10N2S
Molecular Weight178.26 g/mol
Exact Mass178.06
IUPAC Name7-methyl-1H-cyclohepta[c]pyrazole-7-thiol
SMILESCC1(S)C=CC=c2cn[nH]c2=C1
InChIInChI=1S/C9H10N2S/c1-9(12)4-2-3-7-6-10-11-8(7)5-9/h2-6,11-12H,1H3
InChIKeyADUGASFULKOWGN-UHFFFAOYSA-N
XLogP0.23
TPSA28.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.26
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol?
The IUPAC name of 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol (CID 144790115) is 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol.
What is the SMILES notation for 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol?
The canonical SMILES for 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol is CC1(S)C=CC=c2cn[nH]c2=C1.
What is the InChIKey of 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol?
The InChIKey is ADUGASFULKOWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2S/c1-9(12)4-2-3-7-6-10-11-8(7)5-9/h2-6,11-12H,1H3.
What are the key properties of 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol?
7-methyl-1H-cyclohepta[c]pyrazole-7-thiol has a molecular weight of 178.26 g/mol, XLogP of 0.23, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1H-cyclohepta[c]pyrazole-7-thiol is sourced from PubChem (CID 144790115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).