3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide

C15H11ClF3N3O2S — CID 19340858

IUPAC3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H11ClF3N3O2S/c16-12-10-3-1-2-4-11(10)25-13(12)14(23)21-9-5-20-22(6-9)8-24-7-15(17,18)19/h1-6H,7-8H2,(H,21,23)
InChIKeyCKKIQURDQYSTJQ-UHFFFAOYSA-N
MW389.79 g/mol
LogP4.54
Rot. Bonds5

About 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide

3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide (PubChem CID 19340858) has the molecular formula C15H11ClF3N3O2S and a molecular weight of 389.79 g/mol. Its IUPAC name is 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
PubChem CID19340858
Molecular FormulaC15H11ClF3N3O2S
Molecular Weight389.79 g/mol
Exact Mass389.02
IUPAC Name3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
SMILESO=C(Nc1cnn(COCC(F)(F)F)c1)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H11ClF3N3O2S/c16-12-10-3-1-2-4-11(10)25-13(12)14(23)21-9-5-20-22(6-9)8-24-7-15(17,18)19/h1-6H,7-8H2,(H,21,23)
InChIKeyCKKIQURDQYSTJQ-UHFFFAOYSA-N
XLogP4.54
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[(1-methyl-4-pyrazolyl)methyl]-1-benzothiophene-2-carboxamide
CID 841995
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 2970279
4-(4-{[(3-chloro-1-benzothiophen-2-yl)carbonyl]amino}-1H-pyrazol-1-yl)butanoic acid
CID 1505473
N-(1-methyl-1H-pyrazol-4-yl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 19615665
N-(1-ethylpyrazol-4-yl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 51078650
(3-chloro-1-benzothiophen-2-yl)(1H-pyrazol-1-yl)methanone
CID 614876
3,6-dichloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 1291377
N-(1-(tetrahydrofuran-3-yl)-1H-pyrazol-4-yl)benzo[b]thiophene-2-carboxamide
CID 71810136
3,6-dichloro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 841969
3-chloro-N-[1-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 3310167
3-chloro-N-[1-(4-fluorobenzyl)-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 4112613
3-chloro-N-[2-[2-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
CID 4594748

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide (CID 19340858) is 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide is O=C(Nc1cnn(COCC(F)(F)F)c1)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is CKKIQURDQYSTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N3O2S/c16-12-10-3-1-2-4-11(10)25-13(12)14(23)21-9-5-20-22(6-9)8-24-7-15(17,18)19/h1-6H,7-8H2,(H,21,23).
What are the key properties of 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 389.79 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19340858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).