3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

C13H18F3N3O3 — CID 71796128

IUPAC3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C13H18F3N3O3/c1-18-7-10(11(17-18)21-2)12(20)19(8-13(14,15)16)9-3-5-22-6-4-9/h7,9H,3-6,8H2,1-2H3
InChIKeyAEJYAQGXMXHXMO-UHFFFAOYSA-N
MW321.30 g/mol
LogP1.61
Rot. Bonds4

About 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide

3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (PubChem CID 71796128) has the molecular formula C13H18F3N3O3 and a molecular weight of 321.30 g/mol. Its IUPAC name is 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
PubChem CID71796128
Molecular FormulaC13H18F3N3O3
Molecular Weight321.30 g/mol
Exact Mass321.13
IUPAC Name3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
SMILESCOc1nn(C)cc1C(=O)N(CC(F)(F)F)C1CCOCC1
InChIInChI=1S/C13H18F3N3O3/c1-18-7-10(11(17-18)21-2)12(20)19(8-13(14,15)16)9-3-5-22-6-4-9/h7,9H,3-6,8H2,1-2H3
InChIKeyAEJYAQGXMXHXMO-UHFFFAOYSA-N
XLogP1.61
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.30
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methoxy-1-methyl-1H-pyrazol-4-yl)(4-methylpiperidin-1-yl)methanone
CID 16925246
N,N-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-carboxamide
CID 71789423
N-Ethyl-3-methoxy-1-methyl-N-propyl-1H-pyrazole-4-carboxamide
CID 45097881
N-ethyl-1-methyl-3-(prop-2-yn-1-yloxy)-N-propyl-1H-pyrazole-4-carboxamide
CID 76334034
(3-methoxy-1-methyl-1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone
CID 16925244
(3-ethoxy-1-ethyl-1H-pyrazol-4-yl)(morpholino)methanone
CID 16925364
N-cyclohexyl-3-ethoxy-1-ethyl-1H-pyrazole-4-carboxamide
CID 16925381
(3-propoxy-1-propyl-1H-pyrazol-4-yl)(pyrrolidin-1-yl)methanone
CID 16925481
(4-methylpiperazin-1-yl)(3-propoxy-1-propyl-1H-pyrazol-4-yl)methanone
CID 16925488
1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 49676929
1-(1-(3-methoxy-1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl)-4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazol-5(4H)-one
CID 121020420
Ethyl 3-(difluoromethoxy)-1-methylpyrazole-4-carboxylate
CID 19754724

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The IUPAC name of 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide (CID 71796128) is 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is COc1nn(C)cc1C(=O)N(CC(F)(F)F)C1CCOCC1.
What is the InChIKey of 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
The InChIKey is AEJYAQGXMXHXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O3/c1-18-7-10(11(17-18)21-2)12(20)19(8-13(14,15)16)9-3-5-22-6-4-9/h7,9H,3-6,8H2,1-2H3.
What are the key properties of 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide?
3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide has a molecular weight of 321.30 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-methyl-N-(oxan-4-yl)-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 71796128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).