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

C23H29N5O3 — CID 67338909

IUPAC2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCC(C)CN(C(=O)O)c1cccc(Cc2nn(-c3cnn(CC(C)C)c3)ccc2=O)c1
InChIInChI=1S/C23H29N5O3/c1-16(2)13-26-15-20(12-24-26)28-9-8-22(29)21(25-28)11-18-6-5-7-19(10-18)27(23(30)31)14-17(3)4/h5-10,12,15-17H,11,13-14H2,1-4H3,(H,30,31)
InChIKeyNKOBXNFCFJGBMK-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.82
Rot. Bonds8

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

2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (PubChem CID 67338909) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is 2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
PubChem CID67338909
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC Name2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCC(C)CN(C(=O)O)c1cccc(Cc2nn(-c3cnn(CC(C)C)c3)ccc2=O)c1
InChIInChI=1S/C23H29N5O3/c1-16(2)13-26-15-20(12-24-26)28-9-8-22(29)21(25-28)11-18-6-5-7-19(10-18)27(23(30)31)14-17(3)4/h5-10,12,15-17H,11,13-14H2,1-4H3,(H,30,31)
InChIKeyNKOBXNFCFJGBMK-UHFFFAOYSA-N
XLogP3.82
TPSA93.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The IUPAC name of 2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (CID 67338909) is 2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for 2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for 2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is CC(C)CN(C(=O)O)c1cccc(Cc2nn(-c3cnn(CC(C)C)c3)ccc2=O)c1.
What is the InChIKey of 2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The InChIKey is NKOBXNFCFJGBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-16(2)13-26-15-20(12-24-26)28-9-8-22(29)21(25-28)11-18-6-5-7-19(10-18)27(23(30)31)14-17(3)4/h5-10,12,15-17H,11,13-14H2,1-4H3,(H,30,31).
What are the key properties of 2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid has a molecular weight of 423.52 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl-[3-[[1-[1-(2-methylpropyl)pyrazol-4-yl]-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67338909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).