(3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid

C21H25N5O4 — CID 67339468

IUPAC(3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(N(CCC(C)(C)O)C(=O)O)c3)n2)cn1
InChIInChI=1S/C21H25N5O4/c1-21(2,30)8-10-25(20(28)29)16-6-4-5-15(11-16)12-18-19(27)7-9-26(23-18)17-13-22-24(3)14-17/h4-7,9,11,13-14,30H,8,10,12H2,1-3H3,(H,28,29)
InChIKeyYQIYZRYQFDPOCX-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.20
Rot. Bonds7

About (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid

(3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (PubChem CID 67339468) has the molecular formula C21H25N5O4 and a molecular weight of 411.46 g/mol. Its IUPAC name is (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.

Molecular Properties

Compound Name(3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
PubChem CID67339468
Molecular FormulaC21H25N5O4
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name(3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(N(CCC(C)(C)O)C(=O)O)c3)n2)cn1
InChIInChI=1S/C21H25N5O4/c1-21(2,30)8-10-25(20(28)29)16-6-4-5-15(11-16)12-18-19(27)7-9-26(23-18)17-13-22-24(3)14-17/h4-7,9,11,13-14,30H,8,10,12H2,1-3H3,(H,28,29)
InChIKeyYQIYZRYQFDPOCX-UHFFFAOYSA-N
XLogP2.20
TPSA113.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The IUPAC name of (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid (CID 67339468) is (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid.
What is the SMILES notation for (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The canonical SMILES for (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is Cn1cc(-n2ccc(=O)c(Cc3cccc(N(CCC(C)(C)O)C(=O)O)c3)n2)cn1.
What is the InChIKey of (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
The InChIKey is YQIYZRYQFDPOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4/c1-21(2,30)8-10-25(20(28)29)16-6-4-5-15(11-16)12-18-19(27)7-9-26(23-18)17-13-22-24(3)14-17/h4-7,9,11,13-14,30H,8,10,12H2,1-3H3,(H,28,29).
What are the key properties of (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid?
(3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid has a molecular weight of 411.46 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylbutyl)-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamic acid is sourced from PubChem (CID 67339468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).