2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline

C14H17N3S — CID 136839345

IUPAC2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline
SMILESc1csc(-c2cc3n(n2)C2CCCCC2CN3)c1
InChIInChI=1S/C14H17N3S/c1-2-5-12-10(4-1)9-15-14-8-11(16-17(12)14)13-6-3-7-18-13/h3,6-8,10,12,15H,1-2,4-5,9H2
InChIKeyQPDCQBGMBLYBCC-UHFFFAOYSA-N
MW259.38 g/mol
LogP3.77
Rot. Bonds1

About 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline

2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline (PubChem CID 136839345) has the molecular formula C14H17N3S and a molecular weight of 259.38 g/mol. Its IUPAC name is 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline
PubChem CID136839345
Molecular FormulaC14H17N3S
Molecular Weight259.38 g/mol
Exact Mass259.11
IUPAC Name2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline
SMILESc1csc(-c2cc3n(n2)C2CCCCC2CN3)c1
InChIInChI=1S/C14H17N3S/c1-2-5-12-10(4-1)9-15-14-8-11(16-17(12)14)13-6-3-7-18-13/h3,6-8,10,12,15H,1-2,4-5,9H2
InChIKeyQPDCQBGMBLYBCC-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline with MolForge

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Related Compounds

11-(3-methylthiophen-2-yl)-1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 137012068
7-(1-methylcyclopropyl)-2-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136839329
1-cyclopentyl-3-thiophen-2-ylpyrazol-5-amine
CID 61272800
7-(3-methylthiophen-2-yl)-2-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136839333
4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline-2-carboxylic acid
CID 136775790
2-pentan-3-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline
CID 136838350
7-chloro-5-cyclopentyl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 114514726
7-piperidin-3-yl-2-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 24865424
2-cyclopentyl-7-thiophen-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136841108
2-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 112708336
(7S)-7-[(4-fluorophenyl)methylamino]-2-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 99741853
2-piperidin-4-yl-6-thiophen-2-ylpyridazin-3-one;hydrochloride
CID 6460999

Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline?
The IUPAC name of 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline (CID 136839345) is 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline.
What is the SMILES notation for 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline?
The canonical SMILES for 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline is c1csc(-c2cc3n(n2)C2CCCCC2CN3)c1.
What is the InChIKey of 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline?
The InChIKey is QPDCQBGMBLYBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3S/c1-2-5-12-10(4-1)9-15-14-8-11(16-17(12)14)13-6-3-7-18-13/h3,6-8,10,12,15H,1-2,4-5,9H2.
What are the key properties of 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline?
2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline has a molecular weight of 259.38 g/mol, XLogP of 3.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-yl-4,5,5a,6,7,8,9,9a-octahydropyrazolo[1,5-a]quinazoline is sourced from PubChem (CID 136839345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).