N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide

C18H18N4O3 — CID 124967540

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1cc(C(=O)N(C)C[C@H]2COc3ccccc3O2)n2nccc2n1
InChIInChI=1S/C18H18N4O3/c1-12-9-14(22-17(20-12)7-8-19-22)18(23)21(2)10-13-11-24-15-5-3-4-6-16(15)25-13/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyITULMWRARVWYAU-ZDUSSCGKSA-N
MW338.37 g/mol
LogP1.95
Rot. Bonds3

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 124967540) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID124967540
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCc1cc(C(=O)N(C)C[C@H]2COc3ccccc3O2)n2nccc2n1
InChIInChI=1S/C18H18N4O3/c1-12-9-14(22-17(20-12)7-8-19-22)18(23)21(2)10-13-11-24-15-5-3-4-6-16(15)25-13/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1
InChIKeyITULMWRARVWYAU-ZDUSSCGKSA-N
XLogP1.95
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(4,6-dimethyl-2-pyridinyl)-N-methylbenzamide
CID 125177128
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,3-trimethylquinoxaline-6-carboxamide
CID 42894511
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,4-trimethylbenzamide
CID 51144829
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methylisoquinoline-1-carboxamide
CID 95148453
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N,2,5-trimethylfuran-3-carboxamide
CID 112792039
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-hydroxy-N-methylbenzamide
CID 43009601
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-pyrazol-1-ylacetamide
CID 94017188
3-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylpyrazine-2-carboxamide
CID 42942619
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-(pyrazol-1-ylmethyl)benzamide
CID 31984715
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
CID 110090655
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 40633418
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]-N-methylacetamide
CID 98360388

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 124967540) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide is Cc1cc(C(=O)N(C)C[C@H]2COc3ccccc3O2)n2nccc2n1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is ITULMWRARVWYAU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-12-9-14(22-17(20-12)7-8-19-22)18(23)21(2)10-13-11-24-15-5-3-4-6-16(15)25-13/h3-9,13H,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethylpyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 124967540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).