N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide

C14H12FN3OS — CID 51078650

IUPACN-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(F)cccc3s2)cn1
InChIInChI=1S/C14H12FN3OS/c1-2-18-8-9(7-16-18)17-14(19)13-6-10-11(15)4-3-5-12(10)20-13/h3-8H,2H2,1H3,(H,17,19)
InChIKeyCRJRMMZCLQMNMO-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.51
Rot. Bonds3

About N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide

N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 51078650) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide
PubChem CID51078650
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC NameN-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide
SMILESCCn1cc(NC(=O)c2cc3c(F)cccc3s2)cn1
InChIInChI=1S/C14H12FN3OS/c1-2-18-8-9(7-16-18)17-14(19)13-6-10-11(15)4-3-5-12(10)20-13/h3-8H,2H2,1H3,(H,17,19)
InChIKeyCRJRMMZCLQMNMO-UHFFFAOYSA-N
XLogP3.51
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-((1S,2R)-2-(cyclobutylamino)cyclopropyl)-5-methyl-N-(1-methyl-1H-pyrazol-4-yl)thiophene-2-carboxamide
CID 118432730
4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-5-methyl-N-(1-methylpyrazol-4-yl)thiophene-2-carboxamide
CID 118432772
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 2970279
N-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1245434
1-(4,5,6,7-tetrahydro-1-benzothien-2-ylcarbonyl)-1H-pyrazole
CID 1246517
4-(4-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-1H-pyrazol-1-yl)butanoic acid
CID 1505473
1-(1-benzothien-3-ylcarbonyl)-1H-pyrazole
CID 841465
N-(2-fluorophenyl)-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide
CID 68062183
N-(3,5-difluoro-4-pyridinyl)-5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]thiophene-2-carboxamide
CID 68062356
5-[3-(2-fluorophenyl)-1-methylpyrazol-5-yl]-N-(3-fluoro-4-pyridinyl)thiophene-2-carboxamide
CID 68062358
N-(3,5-difluoro-4-pyridinyl)-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide
CID 68062363
N-(3-fluoro-4-pyridinyl)-5-(1-methyl-3-phenylpyrazol-5-yl)thiophene-2-carboxamide
CID 68062365

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide (CID 51078650) is N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide is CCn1cc(NC(=O)c2cc3c(F)cccc3s2)cn1.
What is the InChIKey of N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is CRJRMMZCLQMNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-2-18-8-9(7-16-18)17-14(19)13-6-10-11(15)4-3-5-12(10)20-13/h3-8H,2H2,1H3,(H,17,19).
What are the key properties of N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide?
N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 289.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51078650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).