4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide

C19H22F3N3O2 — CID 122563946

IUPAC4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide
SMILESCc1c(-c2ccc(C(=O)NCC3CCOCC3)cc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H22F3N3O2/c1-12-16(17(19(20,21)22)24-25(12)2)14-3-5-15(6-4-14)18(26)23-11-13-7-9-27-10-8-13/h3-6,13H,7-11H2,1-2H3,(H,23,26)
InChIKeyPKYIVQFUZQWOMB-UHFFFAOYSA-N
MW381.40 g/mol
LogP3.57
Rot. Bonds4

About 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide

4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide (PubChem CID 122563946) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide
PubChem CID122563946
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide
SMILESCc1c(-c2ccc(C(=O)NCC3CCOCC3)cc2)c(C(F)(F)F)nn1C
InChIInChI=1S/C19H22F3N3O2/c1-12-16(17(19(20,21)22)24-25(12)2)14-3-5-15(6-4-14)18(26)23-11-13-7-9-27-10-8-13/h3-6,13H,7-11H2,1-2H3,(H,23,26)
InChIKeyPKYIVQFUZQWOMB-UHFFFAOYSA-N
XLogP3.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide?
The IUPAC name of 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide (CID 122563946) is 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide.
What is the SMILES notation for 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide?
The canonical SMILES for 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide is Cc1c(-c2ccc(C(=O)NCC3CCOCC3)cc2)c(C(F)(F)F)nn1C.
What is the InChIKey of 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide?
The InChIKey is PKYIVQFUZQWOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-12-16(17(19(20,21)22)24-25(12)2)14-3-5-15(6-4-14)18(26)23-11-13-7-9-27-10-8-13/h3-6,13H,7-11H2,1-2H3,(H,23,26).
What are the key properties of 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide?
4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide has a molecular weight of 381.40 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]-N-(oxan-4-ylmethyl)benzamide is sourced from PubChem (CID 122563946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).