(E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid

C11H14F3N3O2 — CID 60891021

IUPAC(E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)CC(F)(F)F)c1/C=C/C(=O)O
InChIInChI=1S/C11H14F3N3O2/c1-7-8(4-5-9(18)19)10(17(3)15-7)16(2)6-11(12,13)14/h4-5H,6H2,1-3H3,(H,18,19)/b5-4+
InChIKeyOUZSBUMEORWGOS-SNAWJCMRSA-N
MW277.25 g/mol
LogP1.82
Rot. Bonds4

About (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 60891021) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
PubChem CID60891021
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name(E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(C)CC(F)(F)F)c1/C=C/C(=O)O
InChIInChI=1S/C11H14F3N3O2/c1-7-8(4-5-9(18)19)10(17(3)15-7)16(2)6-11(12,13)14/h4-5H,6H2,1-3H3,(H,18,19)/b5-4+
InChIKeyOUZSBUMEORWGOS-SNAWJCMRSA-N
XLogP1.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.82
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 (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid (CID 60891021) is (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N(C)CC(F)(F)F)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is OUZSBUMEORWGOS-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c1-7-8(4-5-9(18)19)10(17(3)15-7)16(2)6-11(12,13)14/h4-5H,6H2,1-3H3,(H,18,19)/b5-4+.
What are the key properties of (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 277.25 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1,3-dimethyl-5-[methyl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 60891021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).