[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone

C11H15F2N3O2 — CID 134160467

IUPAC[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCOCC2)c(C(F)F)n1
InChIInChI=1S/C11H15F2N3O2/c1-15-7-8(9(14-15)10(12)13)11(17)16-3-2-5-18-6-4-16/h7,10H,2-6H2,1H3
InChIKeyXLFFVADSDQFYCK-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.22
Rot. Bonds2

About [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone

[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone (PubChem CID 134160467) has the molecular formula C11H15F2N3O2 and a molecular weight of 259.26 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
PubChem CID134160467
Molecular FormulaC11H15F2N3O2
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone
SMILESCn1cc(C(=O)N2CCCOCC2)c(C(F)F)n1
InChIInChI=1S/C11H15F2N3O2/c1-15-7-8(9(14-15)10(12)13)11(17)16-3-2-5-18-6-4-16/h7,10H,2-6H2,1H3
InChIKeyXLFFVADSDQFYCK-UHFFFAOYSA-N
XLogP1.22
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-ethoxypropyl)-1-ethyl-3-methylpyrazole-4-carboxamide
CID 19474450
1,5-dimethyl-N,N-dipropylpyrazole-4-carboxamide
CID 51076097
N,N-bis(2-methoxyethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 51076099
[1-(tert-butyl)-5-(trifluoromethyl)-1H-pyrazol-4-yl](morpholino)methanone
CID 3692405
N-(3-ethoxypropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474152
3-methyl-1-propyl-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4-carboxamide
CID 72843899
N-(cyclopropylmethyl)-N-(2-methoxyethyl)-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
CID 72873698
N,3-dimethyl-N-[[(2R)-oxan-2-yl]methyl]-1-propylpyrazole-4-carboxamide
CID 95190406
N,3-dimethyl-N-[(3-methyloxetan-3-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
CID 131949272
N,N,1-trimethyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 132283302
N-[(2S)-1-hydroxypropan-2-yl]-N,3-dimethyl-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 132373779
N,3-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]-1-propylpyrazole-4-carboxamide
CID 164632014

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone?
The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone (CID 134160467) is [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone is Cn1cc(C(=O)N2CCCOCC2)c(C(F)F)n1.
What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone?
The InChIKey is XLFFVADSDQFYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O2/c1-15-7-8(9(14-15)10(12)13)11(17)16-3-2-5-18-6-4-16/h7,10H,2-6H2,1H3.
What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone?
[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone has a molecular weight of 259.26 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 134160467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).