2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline

C12H13N3S — CID 105490024

IUPAC2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline
SMILESNc1ccccc1-n1ncc2c1CSCC2
InChIInChI=1S/C12H13N3S/c13-10-3-1-2-4-11(10)15-12-8-16-6-5-9(12)7-14-15/h1-4,7H,5-6,8,13H2
InChIKeyBRSQOWIFLNIVAG-UHFFFAOYSA-N
MW231.32 g/mol
LogP2.24
Rot. Bonds1

About 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline

2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline (PubChem CID 105490024) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline.

Molecular Properties

Compound Name2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline
PubChem CID105490024
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline
SMILESNc1ccccc1-n1ncc2c1CSCC2
InChIInChI=1S/C12H13N3S/c13-10-3-1-2-4-11(10)15-12-8-16-6-5-9(12)7-14-15/h1-4,7H,5-6,8,13H2
InChIKeyBRSQOWIFLNIVAG-UHFFFAOYSA-N
XLogP2.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl)aniline
CID 105452879
2-(5-amino-4,5,6,7-tetrahydroindazol-1-yl)phenol
CID 83893722
1-(2-bromophenyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
CID 83904565
1-(2-methylphenyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazole
CID 170067075
3-methyl-4,5-dihydropyrazolo[1,5-a]quinoline
CID 59030814
N-[5-amino-1-(2-aminophenyl)pyrazol-4-yl]formamide
CID 91212083
1-(2-aminophenyl)pyrazole-4-carbonitrile
CID 84769361
2-(4-methoxypyrazol-1-yl)aniline
CID 130511077
2-(4-ethylpyrazol-1-yl)aniline
CID 84770437
[2-(4,6-dihydrofuro[3,4-d]pyrazol-1-yl)phenyl]methanamine
CID 105468604
1-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
CID 84679841
2-phenyl-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-amine
CID 83871483

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline?
The IUPAC name of 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline (CID 105490024) is 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline.
What is the SMILES notation for 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline?
The canonical SMILES for 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline is Nc1ccccc1-n1ncc2c1CSCC2.
What is the InChIKey of 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline?
The InChIKey is BRSQOWIFLNIVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c13-10-3-1-2-4-11(10)15-12-8-16-6-5-9(12)7-14-15/h1-4,7H,5-6,8,13H2.
What are the key properties of 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline?
2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline has a molecular weight of 231.32 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dihydro-4H-thiopyrano[4,3-d]pyrazol-1-yl)aniline is sourced from PubChem (CID 105490024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).