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

C13H18F3N3O2 — CID 76912679

IUPAC3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(CC(F)(F)F)C(C)C)c1C=CC(=O)O
InChIInChI=1S/C13H18F3N3O2/c1-8(2)19(7-13(14,15)16)12-10(5-6-11(20)21)9(3)17-18(12)4/h5-6,8H,7H2,1-4H3,(H,20,21)
InChIKeyVXTJGVYNTCDZCQ-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.60
Rot. Bonds5

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

3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 76912679) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
PubChem CID76912679
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(N(CC(F)(F)F)C(C)C)c1C=CC(=O)O
InChIInChI=1S/C13H18F3N3O2/c1-8(2)19(7-13(14,15)16)12-10(5-6-11(20)21)9(3)17-18(12)4/h5-6,8H,7H2,1-4H3,(H,20,21)
InChIKeyVXTJGVYNTCDZCQ-UHFFFAOYSA-N
XLogP2.60
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.60
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-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid (CID 76912679) is 3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(N(CC(F)(F)F)C(C)C)c1C=CC(=O)O.
What is the InChIKey of 3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is VXTJGVYNTCDZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-8(2)19(7-13(14,15)16)12-10(5-6-11(20)21)9(3)17-18(12)4/h5-6,8H,7H2,1-4H3,(H,20,21).
What are the key properties of 3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid?
3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-5-[propan-2-yl(2,2,2-trifluoroethyl)amino]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 76912679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).