[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid

C22H26N6O3 — CID 70871543

IUPAC[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(N(CC4CCNCC4)C(=O)O)c3)n2)cn1
InChIInChI=1S/C22H26N6O3/c1-26-15-19(13-24-26)28-10-7-21(29)20(25-28)12-17-3-2-4-18(11-17)27(22(30)31)14-16-5-8-23-9-6-16/h2-4,7,10-11,13,15-16,23H,5-6,8-9,12,14H2,1H3,(H,30,31)
InChIKeyYMMSTNTVPPPESN-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.04
Rot. Bonds6

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

[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid (PubChem CID 70871543) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is [3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid.

Molecular Properties

Compound Name[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid
PubChem CID70871543
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(N(CC4CCNCC4)C(=O)O)c3)n2)cn1
InChIInChI=1S/C22H26N6O3/c1-26-15-19(13-24-26)28-10-7-21(29)20(25-28)12-17-3-2-4-18(11-17)27(22(30)31)14-16-5-8-23-9-6-16/h2-4,7,10-11,13,15-16,23H,5-6,8-9,12,14H2,1H3,(H,30,31)
InChIKeyYMMSTNTVPPPESN-UHFFFAOYSA-N
XLogP2.04
TPSA105.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid?
The IUPAC name of [3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid (CID 70871543) is [3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid.
What is the SMILES notation for [3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid?
The canonical SMILES for [3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid is Cn1cc(-n2ccc(=O)c(Cc3cccc(N(CC4CCNCC4)C(=O)O)c3)n2)cn1.
What is the InChIKey of [3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid?
The InChIKey is YMMSTNTVPPPESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-26-15-19(13-24-26)28-10-7-21(29)20(25-28)12-17-3-2-4-18(11-17)27(22(30)31)14-16-5-8-23-9-6-16/h2-4,7,10-11,13,15-16,23H,5-6,8-9,12,14H2,1H3,(H,30,31).
What are the key properties of [3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid?
[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid has a molecular weight of 422.49 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]-(piperidin-4-ylmethyl)carbamic acid is sourced from PubChem (CID 70871543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).