5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine

C19H14N6O2 — CID 23855942

IUPAC5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2cnn(-c3ccccc3)c2ncn1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N6O2/c20-18-15-10-23-25(14-4-2-1-3-5-14)19(15)21-11-24(18)22-9-13-6-7-16-17(8-13)27-12-26-16/h1-11,20H,12H2/b20-18-,22-9?
InChIKeyRQKQDMJVGOWQRQ-KPGNSKFKSA-N
MW358.36 g/mol
LogP2.31
Rot. Bonds3

About 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine

5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine (PubChem CID 23855942) has the molecular formula C19H14N6O2 and a molecular weight of 358.36 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine
PubChem CID23855942
Molecular FormulaC19H14N6O2
Molecular Weight358.36 g/mol
Exact Mass358.12
IUPAC Name5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine
SMILES[H]/N=c1/c2cnn(-c3ccccc3)c2ncn1N=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N6O2/c20-18-15-10-23-25(14-4-2-1-3-5-14)19(15)21-11-24(18)22-9-13-6-7-16-17(8-13)27-12-26-16/h1-11,20H,12H2/b20-18-,22-9?
InChIKeyRQKQDMJVGOWQRQ-KPGNSKFKSA-N
XLogP2.31
TPSA90.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-furan-2-ylmethylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine
CID 88584564
5-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 135749570
4-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-10-phenyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19571449
5-[(Z)-(2-fluorophenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 9462122
N-(1,3-benzodioxol-5-yl)-3-(4-oxo-1-phenylpyrazolo[5,4-d]pyrimidin-5-yl)propanamide
CID 16882447
N-(1,3-benzodioxol-5-ylmethylideneamino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridin-4-amine
CID 66891539
1-(1,3-benzodioxol-5-yl)-N-[1-(4-methylphenyl)-3-phenylpyrazol-5-yl]methanimine
CID 94849417
5-[(Z)-(3-butoxy-4-methoxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 9461880
5-[(Z)-(4-butoxyphenyl)methylideneamino]-1-phenylpyrazolo[5,4-d]pyrimidin-4-one
CID 9462061
1-phenyl-5-[(Z)-[2-(trifluoromethyl)phenyl]methylideneamino]pyrazolo[5,4-d]pyrimidin-4-one
CID 9462057
2-[4-[[1-(2,4-difluorophenyl)-4-iminopyrazolo[5,4-d]pyrimidin-5-yl]iminomethyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 77410637
1-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylmethanimine
CID 714703

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine?
The IUPAC name of 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine (CID 23855942) is 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine.
What is the SMILES notation for 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine?
The canonical SMILES for 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine is [H]/N=c1/c2cnn(-c3ccccc3)c2ncn1N=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine?
The InChIKey is RQKQDMJVGOWQRQ-KPGNSKFKSA-N. The full InChI is InChI=1S/C19H14N6O2/c20-18-15-10-23-25(14-4-2-1-3-5-14)19(15)21-11-24(18)22-9-13-6-7-16-17(8-13)27-12-26-16/h1-11,20H,12H2/b20-18-,22-9?.
What are the key properties of 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine?
5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine has a molecular weight of 358.36 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-ylmethylideneamino)-1-phenylpyrazolo[5,4-d]pyrimidin-4-imine is sourced from PubChem (CID 23855942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).