1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine

C13H15IN4 — CID 163822384

IUPAC1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine
SMILESCC1=CC(n2ncc3c2NCN=C3I)=CC(C)C1
InChIInChI=1S/C13H15IN4/c1-8-3-9(2)5-10(4-8)18-13-11(6-17-18)12(14)15-7-16-13/h4-6,8,16H,3,7H2,1-2H3
InChIKeyNWNCDLCLCUCLGM-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.27
Rot. Bonds1

About 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine

1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine (PubChem CID 163822384) has the molecular formula C13H15IN4 and a molecular weight of 354.20 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine
PubChem CID163822384
Molecular FormulaC13H15IN4
Molecular Weight354.20 g/mol
Exact Mass354.03
IUPAC Name1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine
SMILESCC1=CC(n2ncc3c2NCN=C3I)=CC(C)C1
InChIInChI=1S/C13H15IN4/c1-8-3-9(2)5-10(4-8)18-13-11(6-17-18)12(14)15-7-16-13/h4-6,8,16H,3,7H2,1-2H3
InChIKeyNWNCDLCLCUCLGM-UHFFFAOYSA-N
XLogP3.27
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-7-methylidene-5-(1-methylpiperidin-4-yl)pyrazolo[1,5-a]pyrimidin-4-ide
CID 143441110
7-methylidene-6-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 144917454
5-cyclohexa-1,3-dien-1-yl-N-[(Z)-2-(methyliminomethyl)pent-2-enyl]-3-propan-2-yl-4,5-dihydropyrazolo[1,5-a]pyrimidin-7-amine
CID 163769091
3-methyl-7-methylidene-5-(1-methylpiperidin-4-yl)-4H-pyrazolo[1,5-a]pyrimidine
CID 143441111

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine (CID 163822384) is 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine is CC1=CC(n2ncc3c2NCN=C3I)=CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine?
The InChIKey is NWNCDLCLCUCLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IN4/c1-8-3-9(2)5-10(4-8)18-13-11(6-17-18)12(14)15-7-16-13/h4-6,8,16H,3,7H2,1-2H3.
What are the key properties of 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine?
1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine has a molecular weight of 354.20 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexa-1,5-dien-1-yl)-4-iodo-6,7-dihydropyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 163822384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).