5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide

C8H12F2N4O — CID 82004381

IUPAC5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1OCC(F)F
InChIInChI=1S/C8H12F2N4O/c1-4-6(7(11)12)8(14(2)13-4)15-3-5(9)10/h5H,3H2,1-2H3,(H3,11,12)
InChIKeyBJMBHTNDNSCWSO-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.66
Rot. Bonds4

About 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide

5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide (PubChem CID 82004381) has the molecular formula C8H12F2N4O and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide.

Molecular Properties

Compound Name5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide
PubChem CID82004381
Molecular FormulaC8H12F2N4O
Molecular Weight218.21 g/mol
Exact Mass218.10
IUPAC Name5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide
SMILES[H]/N=C(\N)c1c(C)nn(C)c1OCC(F)F
InChIInChI=1S/C8H12F2N4O/c1-4-6(7(11)12)8(14(2)13-4)15-3-5(9)10/h5H,3H2,1-2H3,(H3,11,12)
InChIKeyBJMBHTNDNSCWSO-UHFFFAOYSA-N
XLogP0.66
TPSA76.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5-methoxy-1,3-dimethyl-1H-pyrazol-4-yl)methanamine
CID 28965606
5-(Difluoromethoxy)-1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazole
CID 23075667
5-Ethoxy-1-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-4-methyl-3-(trifluoromethyl)pyrazole
CID 12545119
5-ethoxy-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbonitrile
CID 1485578
5-(Difluoromethoxy)-1,3,4-trimethylpyrazole
CID 21353511
1,4-dimethyl-5-(2,2-difluoroethoxy)-3-trifluoromethyl-1H-pyrazole
CID 23075685
1,4-dimethyl-5-(2,2,2-trifluoroethoxy)-3-trifluoromethyl-1H-pyrazole
CID 23075687
5-(Difluoromethoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl-carbamimidothioic acid methyl ester hydrobromide
CID 23075689
[5-(Difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl carbamimidothioate
CID 23075690
5-difluoromethoxy-4-methyl-1-iso-propyl-3-trifluoromethyl-1H-pyrazole
CID 23075699
2-(5-difluoromethoxy-1-methyl-3-trifluoromethyl-1H-pyrazole-4-ylmethyl)-isothiourea hydrochloride
CID 23075703
[1,3-Dimethyl-5-(2,2,2-trifluoro-ethoxy)-1H-pyrazol-4-yl]-methanol
CID 28963798

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The IUPAC name of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide (CID 82004381) is 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide.
What is the SMILES notation for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The canonical SMILES for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide is [H]/N=C(\N)c1c(C)nn(C)c1OCC(F)F.
What is the InChIKey of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide?
The InChIKey is BJMBHTNDNSCWSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N4O/c1-4-6(7(11)12)8(14(2)13-4)15-3-5(9)10/h5H,3H2,1-2H3,(H3,11,12).
What are the key properties of 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide?
5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide has a molecular weight of 218.21 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethoxy)-1,3-dimethylpyrazole-4-carboximidamide is sourced from PubChem (CID 82004381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).