1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

C23H22N6O4 — CID 53378486

IUPAC1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc([N+](=O)[O-])c5)cc34)cn2)CC1
InChIInChI=1S/C23H22N6O4/c1-14(30)27-7-5-17(6-8-27)28-13-16(11-26-28)20-12-25-23(24)22-19(20)10-21(33-22)15-3-2-4-18(9-15)29(31)32/h2-4,9-13,17H,5-8H2,1H3,(H2,24,25)
InChIKeyIHXGKMUEVBBWBZ-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.03
Rot. Bonds4

About 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 53378486) has the molecular formula C23H22N6O4 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID53378486
Molecular FormulaC23H22N6O4
Molecular Weight446.47 g/mol
Exact Mass446.17
IUPAC Name1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc([N+](=O)[O-])c5)cc34)cn2)CC1
InChIInChI=1S/C23H22N6O4/c1-14(30)27-7-5-17(6-8-27)28-13-16(11-26-28)20-12-25-23(24)22-19(20)10-21(33-22)15-3-2-4-18(9-15)29(31)32/h2-4,9-13,17H,5-8H2,1H3,(H2,24,25)
InChIKeyIHXGKMUEVBBWBZ-UHFFFAOYSA-N
XLogP4.03
TPSA133.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 53378486) is 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(-c3cnc(N)c4oc(-c5cccc([N+](=O)[O-])c5)cc34)cn2)CC1.
What is the InChIKey of 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is IHXGKMUEVBBWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4/c1-14(30)27-7-5-17(6-8-27)28-13-16(11-26-28)20-12-25-23(24)22-19(20)10-21(33-22)15-3-2-4-18(9-15)29(31)32/h2-4,9-13,17H,5-8H2,1H3,(H2,24,25).
What are the key properties of 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 446.47 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[7-amino-2-(3-nitrophenyl)furo[2,3-c]pyridin-4-yl]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 53378486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).