N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide

C17H18ClF3N4O2 — CID 86700597

IUPACN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide
SMILESCCN(C(=O)CCC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H18ClF3N4O2/c1-2-24(15(27)6-5-13(26)7-8-17(19,20)21)14-11-25(23-16(14)18)12-4-3-9-22-10-12/h3-4,9-11H,2,5-8H2,1H3
InChIKeyYZPMQKCGXBFHEU-UHFFFAOYSA-N
MW402.80 g/mol
LogP3.97
Rot. Bonds8

About N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide

N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide (PubChem CID 86700597) has the molecular formula C17H18ClF3N4O2 and a molecular weight of 402.80 g/mol. Its IUPAC name is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide.

Molecular Properties

Compound NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide
PubChem CID86700597
Molecular FormulaC17H18ClF3N4O2
Molecular Weight402.80 g/mol
Exact Mass402.11
IUPAC NameN-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide
SMILESCCN(C(=O)CCC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C17H18ClF3N4O2/c1-2-24(15(27)6-5-13(26)7-8-17(19,20)21)14-11-25(23-16(14)18)12-4-3-9-22-10-12/h3-4,9-11H,2,5-8H2,1H3
InChIKeyYZPMQKCGXBFHEU-UHFFFAOYSA-N
XLogP3.97
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.80
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide?
The IUPAC name of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide (CID 86700597) is N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide.
What is the SMILES notation for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide?
The canonical SMILES for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide is CCN(C(=O)CCC(=O)CCC(F)(F)F)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide?
The InChIKey is YZPMQKCGXBFHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClF3N4O2/c1-2-24(15(27)6-5-13(26)7-8-17(19,20)21)14-11-25(23-16(14)18)12-4-3-9-22-10-12/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide?
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide has a molecular weight of 402.80 g/mol, XLogP of 3.97, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-4-oxoheptanamide is sourced from PubChem (CID 86700597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).