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

C10H10F4N2O2 — CID 19622875

IUPAC(E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)(F)C(F)F)cc1/C=C/C(=O)O
InChIInChI=1S/C10H10F4N2O2/c1-6-7(2-3-8(17)18)4-16(15-6)5-10(13,14)9(11)12/h2-4,9H,5H2,1H3,(H,17,18)/b3-2+
InChIKeyLCWIHCGVRHGKCH-NSCUHMNNSA-N
MW266.19 g/mol
LogP2.19
Rot. Bonds5

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

(E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 19622875) has the molecular formula C10H10F4N2O2 and a molecular weight of 266.19 g/mol. Its IUPAC name is (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID19622875
Molecular FormulaC10H10F4N2O2
Molecular Weight266.19 g/mol
Exact Mass266.07
IUPAC Name(E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(CC(F)(F)C(F)F)cc1/C=C/C(=O)O
InChIInChI=1S/C10H10F4N2O2/c1-6-7(2-3-8(17)18)4-16(15-6)5-10(13,14)9(11)12/h2-4,9H,5H2,1H3,(H,17,18)/b3-2+
InChIKeyLCWIHCGVRHGKCH-NSCUHMNNSA-N
XLogP2.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-3-(1,3-Dimethyl-1H-pyrazol-4-yl)-2-propenoic acid
CID 6282957
(2E)-3-(1-methyl-1H-pyrazol-5-yl)prop-2-enoic acid
CID 19576753
3-(1,5-Dimethyl-1H-pyrazol-4-yl)-2-propenoic acid
CID 5374061
3-(1,5-Dimethylpyrazol-4-yl)prop-2-enoic acid
CID 597172
3-(1-Ethylpyrazol-4-yl)prop-2-enoic acid
CID 597197
(2E)-3-(1-(prop-2-en-1-yl)-1H-pyrazol-4-yl)prop-2-enoic acid
CID 122240460
(2Z)-3-fluoro-3-(1-methyl-1H-pyrazol-5-yl)prop-2-enoic acid
CID 165913975
(E)-3-(1-methylpyrazol-3-yl)prop-2-enoic acid
CID 25247498
(2E)-3-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 19622868
(2E)-3-[1-(2,2-difluoroethyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 19622870
3-[1-(2,2,2-Trifluoroethyl)pyrazol-4-yl]prop-2-enoic acid
CID 57367667
1-(1,3-dimethyl-1H-pyrazol-4-yl)-4,4,4-trifluoro-3-hydroxybut-2-en-1-one
CID 74687616

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid (CID 19622875) is (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid is Cc1nn(CC(F)(F)C(F)F)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is LCWIHCGVRHGKCH-NSCUHMNNSA-N. The full InChI is InChI=1S/C10H10F4N2O2/c1-6-7(2-3-8(17)18)4-16(15-6)5-10(13,14)9(11)12/h2-4,9H,5H2,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 266.19 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 19622875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).