[1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene

C21H21N7O — CID 91895704

IUPAC[1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCCCc1nn(-c2cccc(OC)c2)c2ncnc(/N=N/Cc3ccncc3)c12
InChIInChI=1S/C21H21N7O/c1-3-5-18-19-20(26-25-13-15-8-10-22-11-9-15)23-14-24-21(19)28(27-18)16-6-4-7-17(12-16)29-2/h4,6-12,14H,3,5,13H2,1-2H3/b26-25+
InChIKeyMPTRKIGJPFCZIE-OCEACIFDSA-N
MW387.45 g/mol
LogP4.46
Rot. Bonds7

About [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene

[1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (PubChem CID 91895704) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
PubChem CID91895704
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name[1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene
SMILESCCCc1nn(-c2cccc(OC)c2)c2ncnc(/N=N/Cc3ccncc3)c12
InChIInChI=1S/C21H21N7O/c1-3-5-18-19-20(26-25-13-15-8-10-22-11-9-15)23-14-24-21(19)28(27-18)16-6-4-7-17(12-16)29-2/h4,6-12,14H,3,5,13H2,1-2H3/b26-25+
InChIKeyMPTRKIGJPFCZIE-OCEACIFDSA-N
XLogP4.46
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The IUPAC name of [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene (CID 91895704) is [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene.
What is the SMILES notation for [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The canonical SMILES for [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is CCCc1nn(-c2cccc(OC)c2)c2ncnc(/N=N/Cc3ccncc3)c12.
What is the InChIKey of [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
The InChIKey is MPTRKIGJPFCZIE-OCEACIFDSA-N. The full InChI is InChI=1S/C21H21N7O/c1-3-5-18-19-20(26-25-13-15-8-10-22-11-9-15)23-14-24-21(19)28(27-18)16-6-4-7-17(12-16)29-2/h4,6-12,14H,3,5,13H2,1-2H3/b26-25+.
What are the key properties of [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene?
[1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene has a molecular weight of 387.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)-3-propylpyrazolo[3,4-d]pyrimidin-4-yl]-(pyridin-4-ylmethyl)diazene is sourced from PubChem (CID 91895704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).