(2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid

C18H17F2N3O2 — CID 66859034

IUPAC(2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)nn(C)c1-n1ccc2cc(F)c(F)cc21)C(=O)O
InChIInChI=1S/C18H17F2N3O2/c1-4-11(18(24)25)7-13-10(2)21-22(3)17(13)23-6-5-12-8-14(19)15(20)9-16(12)23/h5-9H,4H2,1-3H3,(H,24,25)/b11-7+
InChIKeyOSFFCASVJDVZOO-YRNVUSSQSA-N
MW345.35 g/mol
LogP3.83
Rot. Bonds4

About (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid

(2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (PubChem CID 66859034) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.

Molecular Properties

Compound Name(2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
PubChem CID66859034
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Name(2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
SMILESCC/C(=C\c1c(C)nn(C)c1-n1ccc2cc(F)c(F)cc21)C(=O)O
InChIInChI=1S/C18H17F2N3O2/c1-4-11(18(24)25)7-13-10(2)21-22(3)17(13)23-6-5-12-8-14(19)15(20)9-16(12)23/h5-9H,4H2,1-3H3,(H,24,25)/b11-7+
InChIKeyOSFFCASVJDVZOO-YRNVUSSQSA-N
XLogP3.83
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.83
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 (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The IUPAC name of (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid (CID 66859034) is (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid.
What is the SMILES notation for (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The canonical SMILES for (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is CC/C(=C\c1c(C)nn(C)c1-n1ccc2cc(F)c(F)cc21)C(=O)O.
What is the InChIKey of (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
The InChIKey is OSFFCASVJDVZOO-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-4-11(18(24)25)7-13-10(2)21-22(3)17(13)23-6-5-12-8-14(19)15(20)9-16(12)23/h5-9H,4H2,1-3H3,(H,24,25)/b11-7+.
What are the key properties of (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid?
(2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid has a molecular weight of 345.35 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid is sourced from PubChem (CID 66859034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).