2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate

C7H5F4N2O2- — CID 7174638

IUPAC2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate
SMILESO=C([O-])Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C7H6F4N2O2/c8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15/h1,6-7H,2H2,(H,14,15)/p-1
InChIKeyTXIOULNLSCTYNR-UHFFFAOYSA-M
MW225.12 g/mol
LogP0.51
Rot. Bonds4

About 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate

2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate (PubChem CID 7174638) has the molecular formula C7H5F4N2O2- and a molecular weight of 225.12 g/mol. Its IUPAC name is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate
PubChem CID7174638
Molecular FormulaC7H5F4N2O2-
Molecular Weight225.12 g/mol
Exact Mass225.03
IUPAC Name2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate
SMILESO=C([O-])Cn1nc(C(F)F)cc1C(F)F
InChIInChI=1S/C7H6F4N2O2/c8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15/h1,6-7H,2H2,(H,14,15)/p-1
InChIKeyTXIOULNLSCTYNR-UHFFFAOYSA-M
XLogP0.51
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.12
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid
CID 572875
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-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetamide
CID 720035
2-(3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 6485412
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 6485414
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 6485707
2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 7017068
2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 17024663
(5-(difluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 66971903
2-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 67464323
Ethyl 2-(3,5-dimethyl-1h-pyrazol-1-yl)acetate
CID 4712180

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate (CID 7174638) is 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate is O=C([O-])Cn1nc(C(F)F)cc1C(F)F.
What is the InChIKey of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate?
The InChIKey is TXIOULNLSCTYNR-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6F4N2O2/c8-6(9)3-1-4(7(10)11)13(12-3)2-5(14)15/h1,6-7H,2H2,(H,14,15)/p-1.
What are the key properties of 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate?
2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 225.12 g/mol, XLogP of 0.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 7174638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).