N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C16H21N3OS — CID 9117845

IUPACN-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H21N3OS/c1-11(2)19-15(8-9-17-19)18-16(20)14-10-12-6-4-3-5-7-13(12)21-14/h8-11H,3-7H2,1-2H3,(H,18,20)
InChIKeyLGECCLNZPJYJFN-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.05
Rot. Bonds3

About N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 9117845) has the molecular formula C16H21N3OS and a molecular weight of 303.43 g/mol. Its IUPAC name is N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID9117845
Molecular FormulaC16H21N3OS
Molecular Weight303.43 g/mol
Exact Mass303.14
IUPAC NameN-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C)n1nccc1NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C16H21N3OS/c1-11(2)19-15(8-9-17-19)18-16(20)14-10-12-6-4-3-5-7-13(12)21-14/h8-11H,3-7H2,1-2H3,(H,18,20)
InChIKeyLGECCLNZPJYJFN-UHFFFAOYSA-N
XLogP4.05
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 9117845) is N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CC(C)n1nccc1NC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is LGECCLNZPJYJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS/c1-11(2)19-15(8-9-17-19)18-16(20)14-10-12-6-4-3-5-7-13(12)21-14/h8-11H,3-7H2,1-2H3,(H,18,20).
What are the key properties of N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 303.43 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-propan-2-ylpyrazol-3-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 9117845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).