2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C17H15ClFN5O — CID 122190016

IUPAC2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3F)c(C#N)c2n1
InChIInChI=1S/C17H15ClFN5O/c1-2-3-12-7-15(25)24-17(22-12)13(8-20)16(23-24)21-9-10-4-5-11(18)6-14(10)19/h4-7,21,23H,2-3,9H2,1H3
InChIKeyZCDWZNZTBBTILK-UHFFFAOYSA-N
MW359.79 g/mol
LogP3.25
Rot. Bonds5

About 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190016) has the molecular formula C17H15ClFN5O and a molecular weight of 359.79 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190016
Molecular FormulaC17H15ClFN5O
Molecular Weight359.79 g/mol
Exact Mass359.09
IUPAC Name2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3F)c(C#N)c2n1
InChIInChI=1S/C17H15ClFN5O/c1-2-3-12-7-15(25)24-17(22-12)13(8-20)16(23-24)21-9-10-4-5-11(18)6-14(10)19/h4-7,21,23H,2-3,9H2,1H3
InChIKeyZCDWZNZTBBTILK-UHFFFAOYSA-N
XLogP3.25
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.79
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile 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 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190016) is 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3F)c(C#N)c2n1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is ZCDWZNZTBBTILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN5O/c1-2-3-12-7-15(25)24-17(22-12)13(8-20)16(23-24)21-9-10-4-5-11(18)6-14(10)19/h4-7,21,23H,2-3,9H2,1H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 359.79 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).