N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C14H17N3OS — CID 43546745

IUPACN-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1n[nH]c(C)c1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C14H17N3OS/c1-8-13(9(2)17-16-8)15-14(18)11-7-19-12-6-4-3-5-10(11)12/h7H,3-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyJIZJTMZMJXYDNQ-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.22
Rot. Bonds2

About N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 43546745) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID43546745
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1n[nH]c(C)c1NC(=O)c1csc2c1CCCC2
InChIInChI=1S/C14H17N3OS/c1-8-13(9(2)17-16-8)15-14(18)11-7-19-12-6-4-3-5-10(11)12/h7H,3-6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyJIZJTMZMJXYDNQ-UHFFFAOYSA-N
XLogP3.22
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 43546745) is N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1n[nH]c(C)c1NC(=O)c1csc2c1CCCC2.
What is the InChIKey of N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JIZJTMZMJXYDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-8-13(9(2)17-16-8)15-14(18)11-7-19-12-6-4-3-5-10(11)12/h7H,3-6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 275.38 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 43546745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).