tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

C16H21N3O2S — CID 121435038

IUPACtert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC1Cc2[nH]nc(-c3cccs3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O2S/c1-10-8-12-11(9-19(10)15(20)21-16(2,3)4)14(18-17-12)13-6-5-7-22-13/h5-7,10H,8-9H2,1-4H3,(H,17,18)
InChIKeyMQCRYCJNSCNKSF-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate

tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (PubChem CID 121435038) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
PubChem CID121435038
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Nametert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate
SMILESCC1Cc2[nH]nc(-c3cccs3)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21N3O2S/c1-10-8-12-11(9-19(10)15(20)21-16(2,3)4)14(18-17-12)13-6-5-7-22-13/h5-7,10H,8-9H2,1-4H3,(H,17,18)
InChIKeyMQCRYCJNSCNKSF-UHFFFAOYSA-N
XLogP3.82
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate (CID 121435038) is tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is CC1Cc2[nH]nc(-c3cccs3)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
The InChIKey is MQCRYCJNSCNKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-10-8-12-11(9-19(10)15(20)21-16(2,3)4)14(18-17-12)13-6-5-7-22-13/h5-7,10H,8-9H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate?
tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate has a molecular weight of 319.43 g/mol, XLogP of 3.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-3-thiophen-2-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate is sourced from PubChem (CID 121435038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).