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

C17H16ClN5O — CID 122190028

IUPAC2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)c(C#N)c2n1
InChIInChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,20,22H,2-3,10H2,1H3
InChIKeyWKRHGVIEYAAOMP-UHFFFAOYSA-N
MW341.80 g/mol
LogP3.11
Rot. Bonds5

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

2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190028) has the molecular formula C17H16ClN5O and a molecular weight of 341.80 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190028
Molecular FormulaC17H16ClN5O
Molecular Weight341.80 g/mol
Exact Mass341.10
IUPAC Name2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)c(C#N)c2n1
InChIInChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,20,22H,2-3,10H2,1H3
InChIKeyWKRHGVIEYAAOMP-UHFFFAOYSA-N
XLogP3.11
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190028) is 2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)c(C#N)c2n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is WKRHGVIEYAAOMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O/c1-2-3-13-8-15(24)23-17(21-13)14(9-19)16(22-23)20-10-11-4-6-12(18)7-5-11/h4-8,20,22H,2-3,10H2,1H3.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 341.80 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).