acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole

C22H29N3O2 — CID 143189582

IUPACacetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole
SMILESC(\CN1CCCCC1)=C1\CCCc2c1cnn2-c1ccccc1.CC(=O)O
InChIInChI=1S/C20H25N3.C2H4O2/c1-3-9-18(10-4-1)23-20-11-7-8-17(19(20)16-21-23)12-15-22-13-5-2-6-14-22;1-2(3)4/h1,3-4,9-10,12,16H,2,5-8,11,13-15H2;1H3,(H,3,4)/b17-12+;
InChIKeyQLGUNTVMUMNOBF-KCUXUEJTSA-N
MW367.49 g/mol
LogP4.17
Rot. Bonds3

About acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole

acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole (PubChem CID 143189582) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole.

Molecular Properties

Compound Nameacetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole
PubChem CID143189582
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Nameacetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole
SMILESC(\CN1CCCCC1)=C1\CCCc2c1cnn2-c1ccccc1.CC(=O)O
InChIInChI=1S/C20H25N3.C2H4O2/c1-3-9-18(10-4-1)23-20-11-7-8-17(19(20)16-21-23)12-15-22-13-5-2-6-14-22;1-2(3)4/h1,3-4,9-10,12,16H,2,5-8,11,13-15H2;1H3,(H,3,4)/b17-12+;
InChIKeyQLGUNTVMUMNOBF-KCUXUEJTSA-N
XLogP4.17
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole?
The IUPAC name of acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole (CID 143189582) is acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole.
What is the SMILES notation for acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole?
The canonical SMILES for acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole is C(\CN1CCCCC1)=C1\CCCc2c1cnn2-c1ccccc1.CC(=O)O.
What is the InChIKey of acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole?
The InChIKey is QLGUNTVMUMNOBF-KCUXUEJTSA-N. The full InChI is InChI=1S/C20H25N3.C2H4O2/c1-3-9-18(10-4-1)23-20-11-7-8-17(19(20)16-21-23)12-15-22-13-5-2-6-14-22;1-2(3)4/h1,3-4,9-10,12,16H,2,5-8,11,13-15H2;1H3,(H,3,4)/b17-12+;.
What are the key properties of acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole?
acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole has a molecular weight of 367.49 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(4E)-1-phenyl-4-(2-piperidin-1-ylethylidene)-6,7-dihydro-5H-indazole is sourced from PubChem (CID 143189582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).