N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide

C25H33N5O2 — CID 20919909

IUPACN-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NC4CCCCCC4)nc(C)c3c2C)cc1
InChIInChI=1S/C25H33N5O2/c1-17-12-14-21(15-13-17)30-19(3)23-18(2)27-29(25(32)24(23)28-30)16-8-11-22(31)26-20-9-6-4-5-7-10-20/h12-15,20H,4-11,16H2,1-3H3,(H,26,31)
InChIKeyGDKTWJUTUHFHIJ-UHFFFAOYSA-N
MW435.57 g/mol
LogP4.13
Rot. Bonds6

About N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide

N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide (PubChem CID 20919909) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide.

Molecular Properties

Compound NameN-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
PubChem CID20919909
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC NameN-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCc1ccc(-n2nc3c(=O)n(CCCC(=O)NC4CCCCCC4)nc(C)c3c2C)cc1
InChIInChI=1S/C25H33N5O2/c1-17-12-14-21(15-13-17)30-19(3)23-18(2)27-29(25(32)24(23)28-30)16-8-11-22(31)26-20-9-6-4-5-7-10-20/h12-15,20H,4-11,16H2,1-3H3,(H,26,31)
InChIKeyGDKTWJUTUHFHIJ-UHFFFAOYSA-N
XLogP4.13
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(3-ethoxypropyl)butanamide
CID 20919931
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[2-(4-methylsulfanylphenyl)ethyl]butanamide
CID 20919945
4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(2-ethoxyphenyl)methyl]butanamide
CID 20919942
N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919917
N-cyclopentyl-3-[3,4,7-trimethyl-1-(4-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961435
7-[[2-(1-adamantyl)acetyl]amino]-N-[4-[2-[4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanoylamino]ethyl]phenyl]heptanamide
CID 166628648
N-cyclopentyl-2-[3-methyl-4-(4-methylphenyl)pyrazolo[3,4-b]pyridin-1-yl]acetamide
CID 19485247
N-cyclohexyl-2-[5,6-dimethyl-7-(4-methylphenyl)-4-oxopyrrolo[2,3-d]pyrimidin-3-yl]acetamide
CID 20932087
N-cyclohexyl-N'-[3-methyl-1-(4-methylphenyl)-4-phenylpyrazol-5-yl]butanediamide
CID 5186742
N-cyclohexyl-3-[4-(4-methylphenyl)piperazin-1-yl]propanamide
CID 66989567
N-cyclopropyl-3-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)propanamide
CID 71686500
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-cyclohexylpropanamide
CID 19543732

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The IUPAC name of N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide (CID 20919909) is N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide.
What is the SMILES notation for N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The canonical SMILES for N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide is Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NC4CCCCCC4)nc(C)c3c2C)cc1.
What is the InChIKey of N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The InChIKey is GDKTWJUTUHFHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2/c1-17-12-14-21(15-13-17)30-19(3)23-18(2)27-29(25(32)24(23)28-30)16-8-11-22(31)26-20-9-6-4-5-7-10-20/h12-15,20H,4-11,16H2,1-3H3,(H,26,31).
What are the key properties of N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide has a molecular weight of 435.57 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide is sourced from PubChem (CID 20919909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).