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

C13H16F3N3O2 — CID 76912667

IUPAC3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(CC(F)(F)F)C2CC2)c1C=CC(=O)O
InChIInChI=1S/C13H16F3N3O2/c1-8-10(5-6-11(20)21)12(18(2)17-8)19(9-3-4-9)7-13(14,15)16/h5-6,9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyKPNOTJZOFZZTNW-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.36
Rot. Bonds5

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

3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 76912667) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID76912667
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(CC(F)(F)F)C2CC2)c1C=CC(=O)O
InChIInChI=1S/C13H16F3N3O2/c1-8-10(5-6-11(20)21)12(18(2)17-8)19(9-3-4-9)7-13(14,15)16/h5-6,9H,3-4,7H2,1-2H3,(H,20,21)
InChIKeyKPNOTJZOFZZTNW-UHFFFAOYSA-N
XLogP2.36
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.36
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-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 76912667) is 3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N(CC(F)(F)F)C2CC2)c1C=CC(=O)O.
What is the InChIKey of 3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is KPNOTJZOFZZTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-8-10(5-6-11(20)21)12(18(2)17-8)19(9-3-4-9)7-13(14,15)16/h5-6,9H,3-4,7H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 303.28 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[cyclopropyl(2,2,2-trifluoroethyl)amino]-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 76912667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).