(2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid

C19H27FN2O2 — CID 19353198

IUPAC(2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCCCCn1nc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc1C(C)C
InChIInChI=1S/C19H27FN2O2/c1-6-7-10-22-18(13(2)3)12-17(21-22)15(5)16(20)9-8-14(4)11-19(23)24/h8-9,11-13H,6-7,10H2,1-5H3,(H,23,24)/b9-8+,14-11+,16-15+
InChIKeyCDAWVBSERLBTTH-YYUXRNTESA-N
MW334.44 g/mol
LogP5.09
Rot. Bonds8

About (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid

(2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (PubChem CID 19353198) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
PubChem CID19353198
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name(2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCCCCn1nc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc1C(C)C
InChIInChI=1S/C19H27FN2O2/c1-6-7-10-22-18(13(2)3)12-17(21-22)15(5)16(20)9-8-14(4)11-19(23)24/h8-9,11-13H,6-7,10H2,1-5H3,(H,23,24)/b9-8+,14-11+,16-15+
InChIKeyCDAWVBSERLBTTH-YYUXRNTESA-N
XLogP5.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.44
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (CID 19353198) is (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is CCCCn1nc(/C(C)=C(F)\C=C\C(C)=C\C(=O)O)cc1C(C)C.
What is the InChIKey of (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The InChIKey is CDAWVBSERLBTTH-YYUXRNTESA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-6-7-10-22-18(13(2)3)12-17(21-22)15(5)16(20)9-8-14(4)11-19(23)24/h8-9,11-13H,6-7,10H2,1-5H3,(H,23,24)/b9-8+,14-11+,16-15+.
What are the key properties of (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid has a molecular weight of 334.44 g/mol, XLogP of 5.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(1-butyl-5-propan-2-ylpyrazol-3-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 19353198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).