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

C12H16F3N3O2 — CID 76912645

IUPAC3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCN(CC(F)(F)F)c1c(C=CC(=O)O)c(C)nn1C
InChIInChI=1S/C12H16F3N3O2/c1-4-18(7-12(13,14)15)11-9(5-6-10(19)20)8(2)16-17(11)3/h5-6H,4,7H2,1-3H3,(H,19,20)
InChIKeyMNNXDXHRLZLBHN-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.21
Rot. Bonds5

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

3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 76912645) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID76912645
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCCN(CC(F)(F)F)c1c(C=CC(=O)O)c(C)nn1C
InChIInChI=1S/C12H16F3N3O2/c1-4-18(7-12(13,14)15)11-9(5-6-10(19)20)8(2)16-17(11)3/h5-6H,4,7H2,1-3H3,(H,19,20)
InChIKeyMNNXDXHRLZLBHN-UHFFFAOYSA-N
XLogP2.21
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 76912645) is 3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is CCN(CC(F)(F)F)c1c(C=CC(=O)O)c(C)nn1C.
What is the InChIKey of 3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is MNNXDXHRLZLBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-4-18(7-12(13,14)15)11-9(5-6-10(19)20)8(2)16-17(11)3/h5-6H,4,7H2,1-3H3,(H,19,20).
What are the key properties of 3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 291.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[ethyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 76912645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).