6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one

C24H29N5O2 — CID 122424215

IUPAC6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1n[nH]c(C)c1Cn1cc2c(CC(C)C)nn(C)c(=O)c2c1-c1cccc(CO)c1
InChIInChI=1S/C24H29N5O2/c1-14(2)9-21-20-12-29(11-19-15(3)25-26-16(19)4)23(22(20)24(31)28(5)27-21)18-8-6-7-17(10-18)13-30/h6-8,10,12,14,30H,9,11,13H2,1-5H3,(H,25,26)
InChIKeyGSRPEGWPUUFWLR-UHFFFAOYSA-N
MW419.53 g/mol
LogP3.48
Rot. Bonds6

About 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one

6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one (PubChem CID 122424215) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one.

Molecular Properties

Compound Name6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
PubChem CID122424215
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one
SMILESCc1n[nH]c(C)c1Cn1cc2c(CC(C)C)nn(C)c(=O)c2c1-c1cccc(CO)c1
InChIInChI=1S/C24H29N5O2/c1-14(2)9-21-20-12-29(11-19-15(3)25-26-16(19)4)23(22(20)24(31)28(5)27-21)18-8-6-7-17(10-18)13-30/h6-8,10,12,14,30H,9,11,13H2,1-5H3,(H,25,26)
InChIKeyGSRPEGWPUUFWLR-UHFFFAOYSA-N
XLogP3.48
TPSA88.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

US10329303, Example 45
CID 122424216
US10329303, Example 44
CID 122424232
US10329303, Example 41
CID 122432427
US10329303, Example 32
CID 122424224
US10329303, Example 36
CID 122424386
US10329303, Example 31
CID 122424395
(3-{[1-(Pyrazolo[1,5-a]pyridin-3-ylcarbonyl)pyrrolidin-3-yl]methyl}phenyl)methanol
CID 72866582
US10329303, Example 42
CID 122432428
[(Z)-4-amino-3-[[3-methyl-1-(2-methylpropyl)-4-oxo-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-6-yl]methyl]pent-3-en-2-ylidene]azanium
CID 145127794
6-[(Z)-3-amino-2-ethanimidoylbut-2-enyl]-3-methyl-1-(2-methylpropyl)-5-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]pyrrolo[3,4-d]pyridazin-4-one
CID 145127795
6-(5-benzoyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
CID 11163427
6-(5-benzyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)pyridine-3-carboxylic acid
CID 11244118

Frequently Asked Questions

What is the IUPAC name of 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The IUPAC name of 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one (CID 122424215) is 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one.
What is the SMILES notation for 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The canonical SMILES for 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one is Cc1n[nH]c(C)c1Cn1cc2c(CC(C)C)nn(C)c(=O)c2c1-c1cccc(CO)c1.
What is the InChIKey of 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
The InChIKey is GSRPEGWPUUFWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-14(2)9-21-20-12-29(11-19-15(3)25-26-16(19)4)23(22(20)24(31)28(5)27-21)18-8-6-7-17(10-18)13-30/h6-8,10,12,14,30H,9,11,13H2,1-5H3,(H,25,26).
What are the key properties of 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one?
6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one has a molecular weight of 419.53 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[3-(hydroxymethyl)phenyl]-3-methyl-1-(2-methylpropyl)pyrrolo[3,4-d]pyridazin-4-one is sourced from PubChem (CID 122424215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).