1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide

C18H21F2N3O2 — CID 46971391

IUPAC1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
SMILESCc1ccc(C2(CNC(=O)c3ccn(C(F)F)n3)CCOCC2)cc1
InChIInChI=1S/C18H21F2N3O2/c1-13-2-4-14(5-3-13)18(7-10-25-11-8-18)12-21-16(24)15-6-9-23(22-15)17(19)20/h2-6,9,17H,7-8,10-12H2,1H3,(H,21,24)
InChIKeyHCYQNGUAHXUEGL-UHFFFAOYSA-N
MW349.38 g/mol
LogP3.06
Rot. Bonds5

About 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide

1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide (PubChem CID 46971391) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
PubChem CID46971391
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
SMILESCc1ccc(C2(CNC(=O)c3ccn(C(F)F)n3)CCOCC2)cc1
InChIInChI=1S/C18H21F2N3O2/c1-13-2-4-14(5-3-13)18(7-10-25-11-8-18)12-21-16(24)15-6-9-23(22-15)17(19)20/h2-6,9,17H,7-8,10-12H2,1H3,(H,21,24)
InChIKeyHCYQNGUAHXUEGL-UHFFFAOYSA-N
XLogP3.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(difluoromethyl)-N-[[1-(methoxymethyl)cyclopentyl]methyl]pyrazole-3-carboxamide
CID 122565606
3-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-2-carboxamide
CID 91959454
(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
CID 51585704
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2,6-dimethylbenzamide
CID 71869222
N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 27453065
1-(difluoromethyl)-3,5-dimethyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-4-sulfonamide
CID 46972371
1-[[1-(4-methylphenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylethyl)urea
CID 113213970
N-[[(3R)-3-(4-fluorophenyl)oxolan-3-yl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 95128451
(2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
CID 51585707
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylbenzamide
CID 27449958
3-(2-methoxyphenyl)-5-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]-1,2-oxazole-4-carboxamide
CID 46969650
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-phenylpyrazole-3-carboxamide
CID 52690055

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide (CID 46971391) is 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide is Cc1ccc(C2(CNC(=O)c3ccn(C(F)F)n3)CCOCC2)cc1.
What is the InChIKey of 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide?
The InChIKey is HCYQNGUAHXUEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c1-13-2-4-14(5-3-13)18(7-10-25-11-8-18)12-21-16(24)15-6-9-23(22-15)17(19)20/h2-6,9,17H,7-8,10-12H2,1H3,(H,21,24).
What are the key properties of 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide?
1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 46971391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).