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

C10H12F2N2O2 — CID 19622873

IUPAC(E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)F)c(C)c1/C=C/C(=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)/b4-3+
InChIKeyHFDWEKQJNXLHDP-ONEGZZNKSA-N
MW230.21 g/mol
LogP1.86
Rot. Bonds4

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

(E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 19622873) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is (E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID19622873
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Name(E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)F)c(C)c1/C=C/C(=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)/b4-3+
InChIKeyHFDWEKQJNXLHDP-ONEGZZNKSA-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 (E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 19622873) is (E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(CC(F)F)c(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is HFDWEKQJNXLHDP-ONEGZZNKSA-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)/b4-3+.
What are the key properties of (E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-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 (E)-3-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 19622873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).