methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate

C7H8F2N2O2 — CID 25247875

IUPACmethyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(CC(F)F)c1
InChIInChI=1S/C7H8F2N2O2/c1-13-7(12)5-2-10-11(3-5)4-6(8)9/h2-3,6H,4H2,1H3
InChIKeyVPWUWZKQDDLAJI-UHFFFAOYSA-N
MW190.15 g/mol
LogP0.93
Rot. Bonds3

About methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate

methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate (PubChem CID 25247875) has the molecular formula C7H8F2N2O2 and a molecular weight of 190.15 g/mol. Its IUPAC name is methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate
PubChem CID25247875
Molecular FormulaC7H8F2N2O2
Molecular Weight190.15 g/mol
Exact Mass190.06
IUPAC Namemethyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate
SMILESCOC(=O)c1cnn(CC(F)F)c1
InChIInChI=1S/C7H8F2N2O2/c1-13-7(12)5-2-10-11(3-5)4-6(8)9/h2-3,6H,4H2,1H3
InChIKeyVPWUWZKQDDLAJI-UHFFFAOYSA-N
XLogP0.93
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.15
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-propyl-1H-pyrazole-4-carboxylic acid
CID 6485386
1-Methyl-1H-pyrazole-4-carboxylic acid
CID 643160
1-ethyl-1H-pyrazole-4-carboxylic acid
CID 832221
1-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 784155
methyl 1-methyl-1H-pyrazole-4-carboxylate
CID 10130004
ethyl 1-methyl-1H-pyrazole-4-carboxylate
CID 11116265
Ethyl 5-Chloro-1-methyl-1H-pyrazole-4-carboxylate
CID 2758821
1-(2,2,2-Trifluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 16490804
2-(4-(methoxycarbonyl)-1H-pyrazol-1-yl)acetic acid
CID 19576734
1-(2-methylpropyl)-1H-pyrazole-4-carboxylic acid
CID 19620019
1-(2,2-difluoroethyl)-1H-pyrazole-4-carboxylic acid
CID 19622816
methyl 3-amino-1-methyl-1H-pyrazole-4-carboxylate
CID 20388928

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate?
The IUPAC name of methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate (CID 25247875) is methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate.
What is the SMILES notation for methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate?
The canonical SMILES for methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate is COC(=O)c1cnn(CC(F)F)c1.
What is the InChIKey of methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate?
The InChIKey is VPWUWZKQDDLAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F2N2O2/c1-13-7(12)5-2-10-11(3-5)4-6(8)9/h2-3,6H,4H2,1H3.
What are the key properties of methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate?
methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate has a molecular weight of 190.15 g/mol, XLogP of 0.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-difluoroethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 25247875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).