1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine

C18H12ClN5O3 — CID 7205668

IUPAC1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine
SMILESCc1cc(Oc2ncnc3c2cnn3-c2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H12ClN5O3/c1-11-8-14(6-7-16(11)24(25)26)27-18-15-9-22-23(17(15)20-10-21-18)13-4-2-12(19)3-5-13/h2-10H,1H3
InChIKeyDEDQQTJNAABLOG-UHFFFAOYSA-N
MW381.78 g/mol
LogP4.48
Rot. Bonds4

About 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine

1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine (PubChem CID 7205668) has the molecular formula C18H12ClN5O3 and a molecular weight of 381.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine
PubChem CID7205668
Molecular FormulaC18H12ClN5O3
Molecular Weight381.78 g/mol
Exact Mass381.06
IUPAC Name1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine
SMILESCc1cc(Oc2ncnc3c2cnn3-c2ccc(Cl)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H12ClN5O3/c1-11-8-14(6-7-16(11)24(25)26)27-18-15-9-22-23(17(15)20-10-21-18)13-4-2-12(19)3-5-13/h2-10H,1H3
InChIKeyDEDQQTJNAABLOG-UHFFFAOYSA-N
XLogP4.48
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.78
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine (CID 7205668) is 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine is Cc1cc(Oc2ncnc3c2cnn3-c2ccc(Cl)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine?
The InChIKey is DEDQQTJNAABLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O3/c1-11-8-14(6-7-16(11)24(25)26)27-18-15-9-22-23(17(15)20-10-21-18)13-4-2-12(19)3-5-13/h2-10H,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine?
1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine has a molecular weight of 381.78 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-(3-methyl-4-nitrophenoxy)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 7205668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).