7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine

C17H21ClN4O — CID 91588865

IUPAC7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
SMILESCCCc1nn(C)c2c1NC(c1ccccc1OCC)=NC2Cl
InChIInChI=1S/C17H21ClN4O/c1-4-8-12-14-15(22(3)21-12)16(18)20-17(19-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyQVWCBESFRVLQSM-UHFFFAOYSA-N
MW332.84 g/mol
LogP3.88
Rot. Bonds5

About 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine

7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine (PubChem CID 91588865) has the molecular formula C17H21ClN4O and a molecular weight of 332.84 g/mol. Its IUPAC name is 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
PubChem CID91588865
Molecular FormulaC17H21ClN4O
Molecular Weight332.84 g/mol
Exact Mass332.14
IUPAC Name7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine
SMILESCCCc1nn(C)c2c1NC(c1ccccc1OCC)=NC2Cl
InChIInChI=1S/C17H21ClN4O/c1-4-8-12-14-15(22(3)21-12)16(18)20-17(19-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,19,20)
InChIKeyQVWCBESFRVLQSM-UHFFFAOYSA-N
XLogP3.88
TPSA51.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.84
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine?
The IUPAC name of 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine (CID 91588865) is 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine is CCCc1nn(C)c2c1NC(c1ccccc1OCC)=NC2Cl.
What is the InChIKey of 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine?
The InChIKey is QVWCBESFRVLQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O/c1-4-8-12-14-15(22(3)21-12)16(18)20-17(19-14)11-9-6-7-10-13(11)23-5-2/h6-7,9-10,16H,4-5,8H2,1-3H3,(H,19,20).
What are the key properties of 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine?
7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine has a molecular weight of 332.84 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(2-ethoxyphenyl)-1-methyl-3-propyl-4,7-dihydropyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 91588865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).