N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C19H19N3OS — CID 1245434

IUPACN-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H19N3OS/c23-19(18-12-15-6-1-2-8-17(15)24-18)21-16-7-3-5-14(11-16)13-22-10-4-9-20-22/h3-5,7,9-12H,1-2,6,8,13H2,(H,21,23)
InChIKeyRHCWLYDYCDESNI-UHFFFAOYSA-N
MW337.45 g/mol
LogP4.12
Rot. Bonds4

About N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 1245434) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID1245434
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC NameN-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2
InChIInChI=1S/C19H19N3OS/c23-19(18-12-15-6-1-2-8-17(15)24-18)21-16-7-3-5-14(11-16)13-22-10-4-9-20-22/h3-5,7,9-12H,1-2,6,8,13H2,(H,21,23)
InChIKeyRHCWLYDYCDESNI-UHFFFAOYSA-N
XLogP4.12
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 1245434) is N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is O=C(Nc1cccc(Cn2cccn2)c1)c1cc2c(s1)CCCC2.
What is the InChIKey of N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is RHCWLYDYCDESNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c23-19(18-12-15-6-1-2-8-17(15)24-18)21-16-7-3-5-14(11-16)13-22-10-4-9-20-22/h3-5,7,9-12H,1-2,6,8,13H2,(H,21,23).
What are the key properties of N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 337.45 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1245434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).