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

C12H11F3N4O2 — CID 77021965

IUPAC3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cc(C(F)(F)F)cn2)c1C=CC(=O)O
InChIInChI=1S/C12H11F3N4O2/c1-7-9(3-4-10(20)21)11(18(2)17-7)19-6-8(5-16-19)12(13,14)15/h3-6H,1-2H3,(H,20,21)
InChIKeyCXVFTQFDVPAVHY-UHFFFAOYSA-N
MW300.24 g/mol
LogP2.03
Rot. Bonds3

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

3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid (PubChem CID 77021965) has the molecular formula C12H11F3N4O2 and a molecular weight of 300.24 g/mol. Its IUPAC name is 3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid
PubChem CID77021965
Molecular FormulaC12H11F3N4O2
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2cc(C(F)(F)F)cn2)c1C=CC(=O)O
InChIInChI=1S/C12H11F3N4O2/c1-7-9(3-4-10(20)21)11(18(2)17-7)19-6-8(5-16-19)12(13,14)15/h3-6H,1-2H3,(H,20,21)
InChIKeyCXVFTQFDVPAVHY-UHFFFAOYSA-N
XLogP2.03
TPSA72.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid (CID 77021965) is 3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-n2cc(C(F)(F)F)cn2)c1C=CC(=O)O.
What is the InChIKey of 3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is CXVFTQFDVPAVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O2/c1-7-9(3-4-10(20)21)11(18(2)17-7)19-6-8(5-16-19)12(13,14)15/h3-6H,1-2H3,(H,20,21).
What are the key properties of 3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid?
3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 300.24 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-dimethyl-5-[4-(trifluoromethyl)pyrazol-1-yl]pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 77021965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).