3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

C17H16ClFN8O — CID 71668221

IUPAC3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOCCCn1cc(Nc2ncc3nnn(-c4ccc(Cl)c(F)c4)c3n2)cn1
InChIInChI=1S/C17H16ClFN8O/c1-28-6-2-5-26-10-11(8-21-26)22-17-20-9-15-16(23-17)27(25-24-15)12-3-4-13(18)14(19)7-12/h3-4,7-10H,2,5-6H2,1H3,(H,20,22,23)
InChIKeyMURZEVBHKSLEDR-UHFFFAOYSA-N
MW402.82 g/mol
LogP2.98
Rot. Bonds7

About 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine

3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 71668221) has the molecular formula C17H16ClFN8O and a molecular weight of 402.82 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID71668221
Molecular FormulaC17H16ClFN8O
Molecular Weight402.82 g/mol
Exact Mass402.11
IUPAC Name3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
SMILESCOCCCn1cc(Nc2ncc3nnn(-c4ccc(Cl)c(F)c4)c3n2)cn1
InChIInChI=1S/C17H16ClFN8O/c1-28-6-2-5-26-10-11(8-21-26)22-17-20-9-15-16(23-17)27(25-24-15)12-3-4-13(18)14(19)7-12/h3-4,7-10H,2,5-6H2,1H3,(H,20,22,23)
InChIKeyMURZEVBHKSLEDR-UHFFFAOYSA-N
XLogP2.98
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.82
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine 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 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine (CID 71668221) is 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is COCCCn1cc(Nc2ncc3nnn(-c4ccc(Cl)c(F)c4)c3n2)cn1.
What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is MURZEVBHKSLEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN8O/c1-28-6-2-5-26-10-11(8-21-26)22-17-20-9-15-16(23-17)27(25-24-15)12-3-4-13(18)14(19)7-12/h3-4,7-10H,2,5-6H2,1H3,(H,20,22,23).
What are the key properties of 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine?
3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 402.82 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-fluorophenyl)-N-[1-(3-methoxypropyl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 71668221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).