2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate

C23H29N5O3 — CID 123220446

IUPAC2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2n[nH]cc(-c3cnn(CC(C)C)c3)c2=O)c1
InChIInChI=1S/C23H29N5O3/c1-15(2)12-28-13-18(10-25-28)20-11-24-27-21(22(20)29)9-17-6-5-7-19(8-17)26-23(30)31-14-16(3)4/h5-8,10-11,13,15-16H,9,12,14H2,1-4H3,(H,24,29)(H,26,30)
InChIKeyXBZJJZKDJXIWCO-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.08
Rot. Bonds8

About 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate

2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 123220446) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID123220446
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate
SMILESCC(C)COC(=O)Nc1cccc(Cc2n[nH]cc(-c3cnn(CC(C)C)c3)c2=O)c1
InChIInChI=1S/C23H29N5O3/c1-15(2)12-28-13-18(10-25-28)20-11-24-27-21(22(20)29)9-17-6-5-7-19(8-17)26-23(30)31-14-16(3)4/h5-8,10-11,13,15-16H,9,12,14H2,1-4H3,(H,24,29)(H,26,30)
InChIKeyXBZJJZKDJXIWCO-UHFFFAOYSA-N
XLogP4.08
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate (CID 123220446) is 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate is CC(C)COC(=O)Nc1cccc(Cc2n[nH]cc(-c3cnn(CC(C)C)c3)c2=O)c1.
What is the InChIKey of 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is XBZJJZKDJXIWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-15(2)12-28-13-18(10-25-28)20-11-24-27-21(22(20)29)9-17-6-5-7-19(8-17)26-23(30)31-14-16(3)4/h5-8,10-11,13,15-16H,9,12,14H2,1-4H3,(H,24,29)(H,26,30).
What are the key properties of 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate?
2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 423.52 g/mol, XLogP of 4.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[3-[[5-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxo-1H-pyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 123220446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).