N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C15H19N3OS — CID 47369447

IUPACN-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCn1cc(CNC(=O)c2cc3c(s2)CCCCC3)cn1
InChIInChI=1S/C15H19N3OS/c1-18-10-11(9-17-18)8-16-15(19)14-7-12-5-3-2-4-6-13(12)20-14/h7,9-10H,2-6,8H2,1H3,(H,16,19)
InChIKeyKYCDMXSTKMXPLO-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.68
Rot. Bonds3

About N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 47369447) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID47369447
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC NameN-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCn1cc(CNC(=O)c2cc3c(s2)CCCCC3)cn1
InChIInChI=1S/C15H19N3OS/c1-18-10-11(9-17-18)8-16-15(19)14-7-12-5-3-2-4-6-13(12)20-14/h7,9-10H,2-6,8H2,1H3,(H,16,19)
InChIKeyKYCDMXSTKMXPLO-UHFFFAOYSA-N
XLogP2.68
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 47369447) is N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is Cn1cc(CNC(=O)c2cc3c(s2)CCCCC3)cn1.
What is the InChIKey of N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is KYCDMXSTKMXPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-18-10-11(9-17-18)8-16-15(19)14-7-12-5-3-2-4-6-13(12)20-14/h7,9-10H,2-6,8H2,1H3,(H,16,19).
What are the key properties of N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 289.40 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrazol-4-yl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 47369447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).