3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid

C10H12F2N2O2 — CID 57367577

IUPAC3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)F)c(C)c1C=CC(=O)O
InChIInChI=1S/C10H12F2N2O2/c1-6-8(3-4-10(15)16)7(2)14(13-6)5-9(11)12/h3-4,9H,5H2,1-2H3,(H,15,16)
InChIKeyHFDWEKQJNXLHDP-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.86
Rot. Bonds4

About 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid

3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 57367577) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID57367577
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Name3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)F)c(C)c1C=CC(=O)O
InChIInChI=1S/C10H12F2N2O2/c1-6-8(3-4-10(15)16)7(2)14(13-6)5-9(11)12/h3-4,9H,5H2,1-2H3,(H,15,16)
InChIKeyHFDWEKQJNXLHDP-UHFFFAOYSA-N
XLogP1.86
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 57367577) is 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(CC(F)F)c(C)c1C=CC(=O)O.
What is the InChIKey of 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is HFDWEKQJNXLHDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-6-8(3-4-10(15)16)7(2)14(13-6)5-9(11)12/h3-4,9H,5H2,1-2H3,(H,15,16).
What are the key properties of 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 230.21 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 57367577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).