N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine

C21H19N5O2 — CID 20959222

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine
SMILESCc1cc(C)n(-c2nnc(Nc3ccc4c(c3)OCCO4)c3ccccc23)n1
InChIInChI=1S/C21H19N5O2/c1-13-11-14(2)26(25-13)21-17-6-4-3-5-16(17)20(23-24-21)22-15-7-8-18-19(12-15)28-10-9-27-18/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)
InChIKeyURMRFTCIRVMRIC-UHFFFAOYSA-N
MW373.42 g/mol
LogP3.95
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine (PubChem CID 20959222) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine
PubChem CID20959222
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine
SMILESCc1cc(C)n(-c2nnc(Nc3ccc4c(c3)OCCO4)c3ccccc23)n1
InChIInChI=1S/C21H19N5O2/c1-13-11-14(2)26(25-13)21-17-6-4-3-5-16(17)20(23-24-21)22-15-7-8-18-19(12-15)28-10-9-27-18/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)
InChIKeyURMRFTCIRVMRIC-UHFFFAOYSA-N
XLogP3.95
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine (CID 20959222) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine is Cc1cc(C)n(-c2nnc(Nc3ccc4c(c3)OCCO4)c3ccccc23)n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine?
The InChIKey is URMRFTCIRVMRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-13-11-14(2)26(25-13)21-17-6-4-3-5-16(17)20(23-24-21)22-15-7-8-18-19(12-15)28-10-9-27-18/h3-8,11-12H,9-10H2,1-2H3,(H,22,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine has a molecular weight of 373.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3,5-dimethylpyrazol-1-yl)phthalazin-1-amine is sourced from PubChem (CID 20959222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).