[3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid

C24H28N6O4 — CID 70871798

IUPAC[3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Cc2nn(-c3cnn(CCCC(=O)N4CCCCC4)c3)ccc2=O)c1
InChIInChI=1S/C24H28N6O4/c31-22-9-13-30(27-21(22)15-18-6-4-7-19(14-18)26-24(33)34)20-16-25-29(17-20)12-5-8-23(32)28-10-2-1-3-11-28/h4,6-7,9,13-14,16-17,26H,1-3,5,8,10-12,15H2,(H,33,34)
InChIKeyLZXBXDDOUVPTPP-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.90
Rot. Bonds8

About [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid

[3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid (PubChem CID 70871798) has the molecular formula C24H28N6O4 and a molecular weight of 464.53 g/mol. Its IUPAC name is [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name[3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
PubChem CID70871798
Molecular FormulaC24H28N6O4
Molecular Weight464.53 g/mol
Exact Mass464.22
IUPAC Name[3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESO=C(O)Nc1cccc(Cc2nn(-c3cnn(CCCC(=O)N4CCCCC4)c3)ccc2=O)c1
InChIInChI=1S/C24H28N6O4/c31-22-9-13-30(27-21(22)15-18-6-4-7-19(14-18)26-24(33)34)20-16-25-29(17-20)12-5-8-23(32)28-10-2-1-3-11-28/h4,6-7,9,13-14,16-17,26H,1-3,5,8,10-12,15H2,(H,33,34)
InChIKeyLZXBXDDOUVPTPP-UHFFFAOYSA-N
XLogP2.90
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid?
The IUPAC name of [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid (CID 70871798) is [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid is O=C(O)Nc1cccc(Cc2nn(-c3cnn(CCCC(=O)N4CCCCC4)c3)ccc2=O)c1.
What is the InChIKey of [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid?
The InChIKey is LZXBXDDOUVPTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O4/c31-22-9-13-30(27-21(22)15-18-6-4-7-19(14-18)26-24(33)34)20-16-25-29(17-20)12-5-8-23(32)28-10-2-1-3-11-28/h4,6-7,9,13-14,16-17,26H,1-3,5,8,10-12,15H2,(H,33,34).
What are the key properties of [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid?
[3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid has a molecular weight of 464.53 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-oxo-1-[1-(4-oxo-4-piperidin-1-ylbutyl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 70871798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).