3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

C16H21ClF3N3O2 — CID 4769366

IUPAC3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)CC(C)O1
InChIInChI=1S/C16H21ClF3N3O2/c1-9-7-22(8-10(2)25-9)12(24)5-6-23-14(11-3-4-11)13(17)15(21-23)16(18,19)20/h9-11H,3-8H2,1-2H3
InChIKeyZCYKUNUTUKWZKI-UHFFFAOYSA-N
MW379.81 g/mol
LogP3.46
Rot. Bonds4

About 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (PubChem CID 4769366) has the molecular formula C16H21ClF3N3O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
PubChem CID4769366
Molecular FormulaC16H21ClF3N3O2
Molecular Weight379.81 g/mol
Exact Mass379.13
IUPAC Name3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)CC(C)O1
InChIInChI=1S/C16H21ClF3N3O2/c1-9-7-22(8-10(2)25-9)12(24)5-6-23-14(11-3-4-11)13(17)15(21-23)16(18,19)20/h9-11H,3-8H2,1-2H3
InChIKeyZCYKUNUTUKWZKI-UHFFFAOYSA-N
XLogP3.46
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.81
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The IUPAC name of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one (CID 4769366) is 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one.
What is the SMILES notation for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The canonical SMILES for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is CC1CN(C(=O)CCn2nc(C(F)(F)F)c(Cl)c2C2CC2)CC(C)O1.
What is the InChIKey of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
The InChIKey is ZCYKUNUTUKWZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N3O2/c1-9-7-22(8-10(2)25-9)12(24)5-6-23-14(11-3-4-11)13(17)15(21-23)16(18,19)20/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one?
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one has a molecular weight of 379.81 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)propan-1-one is sourced from PubChem (CID 4769366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).