dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate

C10H8F6N2O4 — CID 59392401

IUPACdimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)n1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H8F6N2O4/c1-21-7(19)6(8(20)22-2)18-5(10(14,15)16)3-4(17-18)9(11,12)13/h3,6H,1-2H3
InChIKeyIURURHRNJFGORL-UHFFFAOYSA-N
MW334.17 g/mol
LogP1.81
Rot. Bonds3

About dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate

dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate (PubChem CID 59392401) has the molecular formula C10H8F6N2O4 and a molecular weight of 334.17 g/mol. Its IUPAC name is dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate
PubChem CID59392401
Molecular FormulaC10H8F6N2O4
Molecular Weight334.17 g/mol
Exact Mass334.04
IUPAC Namedimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)n1nc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C10H8F6N2O4/c1-21-7(19)6(8(20)22-2)18-5(10(14,15)16)3-4(17-18)9(11,12)13/h3,6H,1-2H3
InChIKeyIURURHRNJFGORL-UHFFFAOYSA-N
XLogP1.81
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 596118
1H-Pyrazole-1-acetic acid, 5-methyl-3-(trifluoromethyl)-, ethyl ester
CID 667902
2-(3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 6485412
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 6485707
2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 17024663
Ethyl 2-(3,5-dimethyl-1h-pyrazol-1-yl)acetate
CID 4712180
2-[3,5-Bis(difluoromethyl)pyrazol-1-yl]acetate
CID 7174638
3,5-Bis(difluoromethyl)-1H-pyrazole-1-acetic acid
CID 1229844
5-(Difluoromethyl)-3-methyl-1H-pyrazole-1-acetic acid
CID 4175028
2-(3,5-bis(difluoromethyl)-1H-pyrazol-1-yl)propanoic acid
CID 17024830
1-(2-Acetoxyethyl)-3,5-dimethyl-1h-pyrazole
CID 12460279
2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024870

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate?
The IUPAC name of dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate (CID 59392401) is dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate?
The canonical SMILES for dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate is COC(=O)C(C(=O)OC)n1nc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate?
The InChIKey is IURURHRNJFGORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6N2O4/c1-21-7(19)6(8(20)22-2)18-5(10(14,15)16)3-4(17-18)9(11,12)13/h3,6H,1-2H3.
What are the key properties of dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate?
dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate has a molecular weight of 334.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3,5-bis(trifluoromethyl)pyrazol-1-yl]propanedioate is sourced from PubChem (CID 59392401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).