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

C8H8F2N2O2 — CID 19622870

IUPAC(E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnn(CC(F)F)c1
InChIInChI=1S/C8H8F2N2O2/c9-7(10)5-12-4-6(3-11-12)1-2-8(13)14/h1-4,7H,5H2,(H,13,14)/b2-1+
InChIKeyBPLVGCQFOUOYEU-OWOJBTEDSA-N
MW202.16 g/mol
LogP1.25
Rot. Bonds4

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

(E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 19622870) has the molecular formula C8H8F2N2O2 and a molecular weight of 202.16 g/mol. Its IUPAC name is (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID19622870
Molecular FormulaC8H8F2N2O2
Molecular Weight202.16 g/mol
Exact Mass202.06
IUPAC Name(E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnn(CC(F)F)c1
InChIInChI=1S/C8H8F2N2O2/c9-7(10)5-12-4-6(3-11-12)1-2-8(13)14/h1-4,7H,5H2,(H,13,14)/b2-1+
InChIKeyBPLVGCQFOUOYEU-OWOJBTEDSA-N
XLogP1.25
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.16
LogP ≤ 51.25
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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Related Compounds

(2E)-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 1529858
3-(1-Ethylpyrazol-4-yl)prop-2-enoic acid
CID 597197
(2E)-2-methyl-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 121514066
2-cyano-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 28600163
(2E)-3-(1-(prop-2-en-1-yl)-1H-pyrazol-4-yl)prop-2-enoic acid
CID 122240460
(2E)-3-[1-(cyanomethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 122240559
(2E)-3-(1-(but-3-yn-1-yl)-1H-pyrazol-4-yl)prop-2-enoic acid
CID 122240857
(2Z)-3-fluoro-3-(1-methyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 155970805
ethyl (Z)-4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)but-2-enoate
CID 134859356
(2E)-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 19622868
3-[1-(2,2,2-Trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
CID 57367667
(2E)-3-[1-(difluoromethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 122241047

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid (CID 19622870) is (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnn(CC(F)F)c1.
What is the InChIKey of (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is BPLVGCQFOUOYEU-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H8F2N2O2/c9-7(10)5-12-4-6(3-11-12)1-2-8(13)14/h1-4,7H,5H2,(H,13,14)/b2-1+.
What are the key properties of (E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(2,2-difluoroethyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 202.16 g/mol, XLogP of 1.25, 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)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 19622870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).