2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide

C21H17ClF5N5O2S — CID 160678047

IUPAC2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide
SMILESCCN(C(=O)c1cc(-c2cc(-c3c(C)c(C(F)(F)C(F)(F)F)nn3C)no2)sc1Cl)C1(C#N)CC1
InChIInChI=1S/C21H17ClF5N5O2S/c1-4-32(19(9-28)5-6-19)18(33)11-7-14(35-17(11)22)13-8-12(30-34-13)15-10(2)16(29-31(15)3)20(23,24)21(25,26)27/h7-8H,4-6H2,1-3H3
InChIKeyRNTYCFKZVLEZAA-UHFFFAOYSA-N
MW533.91 g/mol
LogP5.94
Rot. Bonds6

About 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide

2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide (PubChem CID 160678047) has the molecular formula C21H17ClF5N5O2S and a molecular weight of 533.91 g/mol. Its IUPAC name is 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide
PubChem CID160678047
Molecular FormulaC21H17ClF5N5O2S
Molecular Weight533.91 g/mol
Exact Mass533.07
IUPAC Name2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide
SMILESCCN(C(=O)c1cc(-c2cc(-c3c(C)c(C(F)(F)C(F)(F)F)nn3C)no2)sc1Cl)C1(C#N)CC1
InChIInChI=1S/C21H17ClF5N5O2S/c1-4-32(19(9-28)5-6-19)18(33)11-7-14(35-17(11)22)13-8-12(30-34-13)15-10(2)16(29-31(15)3)20(23,24)21(25,26)27/h7-8H,4-6H2,1-3H3
InChIKeyRNTYCFKZVLEZAA-UHFFFAOYSA-N
XLogP5.94
TPSA87.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.91
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide?
The IUPAC name of 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide (CID 160678047) is 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide?
The canonical SMILES for 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide is CCN(C(=O)c1cc(-c2cc(-c3c(C)c(C(F)(F)C(F)(F)F)nn3C)no2)sc1Cl)C1(C#N)CC1.
What is the InChIKey of 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide?
The InChIKey is RNTYCFKZVLEZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF5N5O2S/c1-4-32(19(9-28)5-6-19)18(33)11-7-14(35-17(11)22)13-8-12(30-34-13)15-10(2)16(29-31(15)3)20(23,24)21(25,26)27/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide?
2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide has a molecular weight of 533.91 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-cyanocyclopropyl)-5-[3-[1,4-dimethyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-5-yl]-1,2-oxazol-5-yl]-N-ethylthiophene-3-carboxamide is sourced from PubChem (CID 160678047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).