[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone

C13H18F2N4O3S — CID 131680204

IUPAC[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
SMILESCn1cc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)c(C(F)F)n1
InChIInChI=1S/C13H18F2N4O3S/c1-17-5-9(10(16-17)11(14)15)12(20)18-6-13(7-18)3-4-19(8-13)23(2,21)22/h5,11H,3-4,6-8H2,1-2H3
InChIKeyZYJAVCHMTFUGHM-UHFFFAOYSA-N
MW348.38 g/mol
LogP0.47
Rot. Bonds3

About [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone

[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone (PubChem CID 131680204) has the molecular formula C13H18F2N4O3S and a molecular weight of 348.38 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
PubChem CID131680204
Molecular FormulaC13H18F2N4O3S
Molecular Weight348.38 g/mol
Exact Mass348.11
IUPAC Name[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
SMILESCn1cc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)c(C(F)F)n1
InChIInChI=1S/C13H18F2N4O3S/c1-17-5-9(10(16-17)11(14)15)12(20)18-6-13(7-18)3-4-19(8-13)23(2,21)22/h5,11H,3-4,6-8H2,1-2H3
InChIKeyZYJAVCHMTFUGHM-UHFFFAOYSA-N
XLogP0.47
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(difluoromethyl)-1-methylpyrazol-4-yl]-[4-methyl-4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 146534932
1-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)ethanone
CID 155872480
1-methyl-4-(4-methylsulfonylpiperazine-1-carbonyl)pyrazole-3-carboxylic acid
CID 19624124
(4,4-difluoropiperidin-1-yl)-(1-methyl-3-propan-2-ylpyrazol-4-yl)methanone
CID 176856787
1-[5-(7-methylsulfonyl-2,7-diazaspiro[3.4]octane-2-carbonyl)-1H-pyrazol-3-yl]ethanone
CID 131686235
(5R)-2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024025
[(5R,9S)-9-(cyclopropylmethoxymethyl)-7-methyl-2,7-diazaspiro[4.4]nonan-2-yl]-[3-(difluoromethyl)-1-methylpyrazol-4-yl]methanone;2,2,2-trifluoroacetic acid
CID 155865861
3-(difluoromethyl)-N-methoxy-1-methylpyrazole-4-carboxamide
CID 88925294
N-deuterio-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 175972125
3-(difluoromethyl)-N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)-1-methylpyrazole-4-carboxamide
CID 165431998
[(1R,2R)-2-methylcyclopropyl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone
CID 97392876
3-(difluoromethyl)-1-methyl-N-propan-2-ylpyrazole-4-carboxamide
CID 167378519

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone?
The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone (CID 131680204) is [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone.
What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone?
The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone is Cn1cc(C(=O)N2CC3(CCN(S(C)(=O)=O)C3)C2)c(C(F)F)n1.
What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone?
The InChIKey is ZYJAVCHMTFUGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N4O3S/c1-17-5-9(10(16-17)11(14)15)12(20)18-6-13(7-18)3-4-19(8-13)23(2,21)22/h5,11H,3-4,6-8H2,1-2H3.
What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone?
[3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone has a molecular weight of 348.38 g/mol, XLogP of 0.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-methylpyrazol-4-yl]-(7-methylsulfonyl-2,7-diazaspiro[3.4]octan-2-yl)methanone is sourced from PubChem (CID 131680204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).