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

C18H17ClFN5O — CID 122190020

IUPAC5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3F)c(C#N)c2n1
InChIInChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,22,24H,2-4,10H2,1H3
InChIKeyNHYQMLMWQAGEOT-UHFFFAOYSA-N
MW373.82 g/mol
LogP3.64
Rot. Bonds6

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

5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190020) has the molecular formula C18H17ClFN5O and a molecular weight of 373.82 g/mol. Its IUPAC name is 5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190020
Molecular FormulaC18H17ClFN5O
Molecular Weight373.82 g/mol
Exact Mass373.11
IUPAC Name5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3F)c(C#N)c2n1
InChIInChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,22,24H,2-4,10H2,1H3
InChIKeyNHYQMLMWQAGEOT-UHFFFAOYSA-N
XLogP3.64
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.82
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190020) is 5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3F)c(C#N)c2n1.
What is the InChIKey of 5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is NHYQMLMWQAGEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,22,24H,2-4,10H2,1H3.
What are the key properties of 5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 373.82 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-2-[(4-chloro-2-fluorophenyl)methylamino]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).