2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid

C21H33N3O5 — CID 71711400

IUPAC2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1c(OCCCCN2CCCCCC2)nn2c1CCCC2
InChIInChI=1S/C17H29N3O.C4H4O4/c1-2-5-11-19(10-4-1)12-7-8-14-21-17-15-16-9-3-6-13-20(16)18-17;5-3(6)1-2-4(7)8/h15H,1-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQYYDZUBLHKVRFS-BTJKTKAUSA-N
MW407.51 g/mol
LogP2.97
Rot. Bonds8

About 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid

2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid (PubChem CID 71711400) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid
PubChem CID71711400
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.c1c(OCCCCN2CCCCCC2)nn2c1CCCC2
InChIInChI=1S/C17H29N3O.C4H4O4/c1-2-5-11-19(10-4-1)12-7-8-14-21-17-15-16-9-3-6-13-20(16)18-17;5-3(6)1-2-4(7)8/h15H,1-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyQYYDZUBLHKVRFS-BTJKTKAUSA-N
XLogP2.97
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid with MolForge

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Related Compounds

(Z)-but-2-enedioic acid;4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-1,4-oxazepane
CID 71711523
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
CID 71711401
but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]cyclohexanamine
CID 78155079
(Z)-but-2-enedioic acid;N-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]adamantan-2-amine
CID 134607217
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;1-hydroperoxyperoxybut-2-yne
CID 157397448
3-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butyl]-7,12-dioxa-6λ4-thia-3-azaspiro[5.6]dodec-9-ene-8,11-dione
CID 140665244
N,N-diethyl-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)butan-1-amine
CID 71711276
1-[4-[4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-ylmethoxy)butyl]piperazin-1-yl]ethanone
CID 123849625
bis((Z)-but-2-enedioic acid);2-[4-(4-cyclohexylpiperazin-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71711950
7-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-2-yloxy)ethyl]-1,4,10-trioxa-7-azaspiro[4.5]decane-2,3-dione
CID 140665214
oxalic acid;2-(4-pyrrolidin-1-ylbutoxy)pyrazolo[1,5-a]pyridine
CID 71711797
2-[4-(azepan-1-yl)butoxy]pyrazolo[1,5-a]pyridine
CID 71712215

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid?
The IUPAC name of 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid (CID 71711400) is 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid?
The canonical SMILES for 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.c1c(OCCCCN2CCCCCC2)nn2c1CCCC2.
What is the InChIKey of 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid?
The InChIKey is QYYDZUBLHKVRFS-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H29N3O.C4H4O4/c1-2-5-11-19(10-4-1)12-7-8-14-21-17-15-16-9-3-6-13-20(16)18-17;5-3(6)1-2-4(7)8/h15H,1-14H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid?
2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid has a molecular weight of 407.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)butoxy]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 71711400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).