N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C23H20N4O3 — CID 30849673

IUPACN-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2ccnc3c(C(=O)NCc4ccc5c(c4)OCO5)cnn23)cc1C
InChIInChI=1S/C23H20N4O3/c1-14-3-5-17(9-15(14)2)19-7-8-24-22-18(12-26-27(19)22)23(28)25-11-16-4-6-20-21(10-16)30-13-29-20/h3-10,12H,11,13H2,1-2H3,(H,25,28)
InChIKeyZSWLHCHYQDKTHA-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.67
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 30849673) has the molecular formula C23H20N4O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID30849673
Molecular FormulaC23H20N4O3
Molecular Weight400.44 g/mol
Exact Mass400.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1ccc(-c2ccnc3c(C(=O)NCc4ccc5c(c4)OCO5)cnn23)cc1C
InChIInChI=1S/C23H20N4O3/c1-14-3-5-17(9-15(14)2)19-7-8-24-22-18(12-26-27(19)22)23(28)25-11-16-4-6-20-21(10-16)30-13-29-20/h3-10,12H,11,13H2,1-2H3,(H,25,28)
InChIKeyZSWLHCHYQDKTHA-UHFFFAOYSA-N
XLogP3.67
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.67
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)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 30849673) is N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1ccc(-c2ccnc3c(C(=O)NCc4ccc5c(c4)OCO5)cnn23)cc1C.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ZSWLHCHYQDKTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3/c1-14-3-5-17(9-15(14)2)19-7-8-24-22-18(12-26-27(19)22)23(28)25-11-16-4-6-20-21(10-16)30-13-29-20/h3-10,12H,11,13H2,1-2H3,(H,25,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 400.44 g/mol, XLogP of 3.67, 4 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)-7-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 30849673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).