tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

C32H50N6O4S2 — CID 158578133

IUPACtert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cn(C3CCSCC3)nc2C1.CC(C)(C)OC(=O)N1CCc2cnn(C3CCSCC3)c2C1
InChIInChI=1S/2C16H25N3O2S/c1-16(2,3)21-15(20)18-7-4-12-10-19(17-14(12)11-18)13-5-8-22-9-6-13;1-16(2,3)21-15(20)18-7-4-12-10-17-19(14(12)11-18)13-5-8-22-9-6-13/h2*10,13H,4-9,11H2,1-3H3
InChIKeyHSXJCICKWAAHQH-UHFFFAOYSA-N
MW646.92 g/mol
LogP6.49
Rot. Bonds2

About tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate

tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (PubChem CID 158578133) has the molecular formula C32H50N6O4S2 and a molecular weight of 646.92 g/mol. Its IUPAC name is tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
PubChem CID158578133
Molecular FormulaC32H50N6O4S2
Molecular Weight646.92 g/mol
Exact Mass646.33
IUPAC Nametert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cn(C3CCSCC3)nc2C1.CC(C)(C)OC(=O)N1CCc2cnn(C3CCSCC3)c2C1
InChIInChI=1S/2C16H25N3O2S/c1-16(2,3)21-15(20)18-7-4-12-10-19(17-14(12)11-18)13-5-8-22-9-6-13;1-16(2,3)21-15(20)18-7-4-12-10-17-19(14(12)11-18)13-5-8-22-9-6-13/h2*10,13H,4-9,11H2,1-3H3
InChIKeyHSXJCICKWAAHQH-UHFFFAOYSA-N
XLogP6.49
TPSA94.72 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.92
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate with MolForge

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Related Compounds

tert-butyl 1-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 2-(oxan-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 158182468
tert-butyl 1-cyclopropyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 90426967
tert-butyl 3-bromo-1-(thian-4-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 121373276
tert-butyl 2-(cyclopropylmethyl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate
CID 129261973
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl 1-methyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-5-carboxylate;tert-butyl 2-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 158789339
tert-butyl 2-(1-phenylmethoxycarbonylazetidin-3-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 151124795
(1-cyclopropyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl)-[(2-methylpropan-2-yl)oxy]methanol
CID 123874112
7-[(2-methylpropan-2-yl)oxycarbonyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-2-carboxylic acid
CID 83920680
tert-butyl 4-(4-nitropyrazol-1-yl)piperidine-1-carboxylate
CID 56777238
7-O-tert-butyl 3-O-methyl 6,8-dihydro-5H-1,7-naphthyridine-3,7-dicarboxylate
CID 53446461
tert-butyl 2-methylsulfonyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 124518676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The IUPAC name of tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate (CID 158578133) is tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The canonical SMILES for tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2cn(C3CCSCC3)nc2C1.CC(C)(C)OC(=O)N1CCc2cnn(C3CCSCC3)c2C1.
What is the InChIKey of tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
The InChIKey is HSXJCICKWAAHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H25N3O2S/c1-16(2,3)21-15(20)18-7-4-12-10-19(17-14(12)11-18)13-5-8-22-9-6-13;1-16(2,3)21-15(20)18-7-4-12-10-17-19(14(12)11-18)13-5-8-22-9-6-13/h2*10,13H,4-9,11H2,1-3H3.
What are the key properties of tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate?
tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate has a molecular weight of 646.92 g/mol, XLogP of 6.49, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-6-carboxylate;tert-butyl 2-(thian-4-yl)-5,7-dihydro-4H-pyrazolo[3,4-c]pyridine-6-carboxylate is sourced from PubChem (CID 158578133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).