N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide

C25H25N5O4 — CID 20961047

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
SMILESCc1ccc(-n2nc(C)c3nc(CCC(=O)NCc4ccc5c(c4)OCO5)c(=O)n(C)c32)cc1
InChIInChI=1S/C25H25N5O4/c1-15-4-7-18(8-5-15)30-24-23(16(2)28-30)27-19(25(32)29(24)3)9-11-22(31)26-13-17-6-10-20-21(12-17)34-14-33-20/h4-8,10,12H,9,11,13-14H2,1-3H3,(H,26,31)
InChIKeyBDQJDKHKJGEZGV-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.71
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide (PubChem CID 20961047) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
PubChem CID20961047
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
SMILESCc1ccc(-n2nc(C)c3nc(CCC(=O)NCc4ccc5c(c4)OCO5)c(=O)n(C)c32)cc1
InChIInChI=1S/C25H25N5O4/c1-15-4-7-18(8-5-15)30-24-23(16(2)28-30)27-19(25(32)29(24)3)9-11-22(31)26-13-17-6-10-20-21(12-17)34-14-33-20/h4-8,10,12H,9,11,13-14H2,1-3H3,(H,26,31)
InChIKeyBDQJDKHKJGEZGV-UHFFFAOYSA-N
XLogP2.71
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1,3-benzodioxol-5-yl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961058
3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 20961095
N-[2-(dimethylamino)ethyl]-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961040
N-[2-(diethylamino)ethyl]-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide
CID 20961052
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-(1,3-benzodioxol-5-ylmethyl)-3-[7-ethyl-3,4-dimethyl-1-(3-methylphenyl)-6-oxopyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20961331
N-(1,3-benzodioxol-5-ylmethyl)-3-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 135892785
N-(1,3-benzodioxol-5-ylmethyl)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 91949751
N-(1,3-benzodioxol-5-ylmethyl)-4-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 50784354
3-(7-ethyl-3-methyl-6-oxo-1-phenylpyrazolo[4,5-b]pyrazin-5-yl)-N-[(4-ethylphenyl)methyl]propanamide
CID 20961209
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxyacetamide
CID 50791206
N-(1,3-benzodioxol-5-ylmethyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 35809933

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide (CID 20961047) is N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide is Cc1ccc(-n2nc(C)c3nc(CCC(=O)NCc4ccc5c(c4)OCO5)c(=O)n(C)c32)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide?
The InChIKey is BDQJDKHKJGEZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-15-4-7-18(8-5-15)30-24-23(16(2)28-30)27-19(25(32)29(24)3)9-11-22(31)26-13-17-6-10-20-21(12-17)34-14-33-20/h4-8,10,12H,9,11,13-14H2,1-3H3,(H,26,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide has a molecular weight of 459.51 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[3,7-dimethyl-1-(4-methylphenyl)-6-oxopyrazolo[4,5-b]pyrazin-5-yl]propanamide is sourced from PubChem (CID 20961047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).