2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid

C23H27N5O4 — CID 70871548

IUPAC2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCC(C)CN(C(=O)O)c1cccc(Cc2nn(-c3cnn(C4CCOC4)c3)ccc2=O)c1
InChIInChI=1S/C23H27N5O4/c1-16(2)13-26(23(30)31)18-5-3-4-17(10-18)11-21-22(29)6-8-27(25-21)20-12-24-28(14-20)19-7-9-32-15-19/h3-6,8,10,12,14,16,19H,7,9,11,13,15H2,1-2H3,(H,30,31)
InChIKeyZGYXZFWCDLDTDX-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.12
Rot. Bonds7

About 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid

2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid (PubChem CID 70871548) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
PubChem CID70871548
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCC(C)CN(C(=O)O)c1cccc(Cc2nn(-c3cnn(C4CCOC4)c3)ccc2=O)c1
InChIInChI=1S/C23H27N5O4/c1-16(2)13-26(23(30)31)18-5-3-4-17(10-18)11-21-22(29)6-8-27(25-21)20-12-24-28(14-20)19-7-9-32-15-19/h3-6,8,10,12,14,16,19H,7,9,11,13,15H2,1-2H3,(H,30,31)
InChIKeyZGYXZFWCDLDTDX-UHFFFAOYSA-N
XLogP3.12
TPSA102.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid?
The IUPAC name of 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid (CID 70871548) is 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid is CC(C)CN(C(=O)O)c1cccc(Cc2nn(-c3cnn(C4CCOC4)c3)ccc2=O)c1.
What is the InChIKey of 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid?
The InChIKey is ZGYXZFWCDLDTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-16(2)13-26(23(30)31)18-5-3-4-17(10-18)11-21-22(29)6-8-27(25-21)20-12-24-28(14-20)19-7-9-32-15-19/h3-6,8,10,12,14,16,19H,7,9,11,13,15H2,1-2H3,(H,30,31).
What are the key properties of 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid?
2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid has a molecular weight of 437.50 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl-[3-[[4-oxo-1-[1-(oxolan-3-yl)pyrazol-4-yl]pyridazin-3-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 70871548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).