N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H24N4O3 — CID 5103948

IUPACN-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c1C
InChIInChI=1S/C25H24N4O3/c1-15-6-4-5-7-19(15)11-20-16(2)28-24-21(13-27-29(24)17(20)3)25(30)26-12-18-8-9-22-23(10-18)32-14-31-22/h4-10,13H,11-12,14H2,1-3H3,(H,26,30)
InChIKeyKQJHXCOUIPHCRV-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.90
Rot. Bonds5

About N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 5103948) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID5103948
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c1C
InChIInChI=1S/C25H24N4O3/c1-15-6-4-5-7-19(15)11-20-16(2)28-24-21(13-27-29(24)17(20)3)25(30)26-12-18-8-9-22-23(10-18)32-14-31-22/h4-10,13H,11-12,14H2,1-3H3,(H,26,30)
InChIKeyKQJHXCOUIPHCRV-UHFFFAOYSA-N
XLogP3.90
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 5103948) is N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccccc1Cc1c(C)nc2c(C(=O)NCc3ccc4c(c3)OCO4)cnn2c1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is KQJHXCOUIPHCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-15-6-4-5-7-19(15)11-20-16(2)28-24-21(13-27-29(24)17(20)3)25(30)26-12-18-8-9-22-23(10-18)32-14-31-22/h4-10,13H,11-12,14H2,1-3H3,(H,26,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 428.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-5,7-dimethyl-6-[(2-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 5103948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).