4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine

C14H12ClN5O2 — CID 87439632

IUPAC4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine
SMILESCCCn1ncc2c(Cl)nc(-c3ccc([N+](=O)[O-])cc3)nc21
InChIInChI=1S/C14H12ClN5O2/c1-2-7-19-14-11(8-16-19)12(15)17-13(18-14)9-3-5-10(6-4-9)20(21)22/h3-6,8H,2,7H2,1H3
InChIKeyZVFKVXWEJVGLIY-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.46
Rot. Bonds4

About 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine

4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine (PubChem CID 87439632) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine
PubChem CID87439632
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine
SMILESCCCn1ncc2c(Cl)nc(-c3ccc([N+](=O)[O-])cc3)nc21
InChIInChI=1S/C14H12ClN5O2/c1-2-7-19-14-11(8-16-19)12(15)17-13(18-14)9-3-5-10(6-4-9)20(21)22/h3-6,8H,2,7H2,1H3
InChIKeyZVFKVXWEJVGLIY-UHFFFAOYSA-N
XLogP3.46
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine (CID 87439632) is 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine is CCCn1ncc2c(Cl)nc(-c3ccc([N+](=O)[O-])cc3)nc21.
What is the InChIKey of 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine?
The InChIKey is ZVFKVXWEJVGLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-2-7-19-14-11(8-16-19)12(15)17-13(18-14)9-3-5-10(6-4-9)20(21)22/h3-6,8H,2,7H2,1H3.
What are the key properties of 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine?
4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine has a molecular weight of 317.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(4-nitrophenyl)-1-propylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 87439632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).