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

C19H20ClN5O — CID 122190034

IUPAC2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)CCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)c(C#N)c2n1
InChIInChI=1S/C19H20ClN5O/c1-12(2)3-8-15-9-17(26)25-19(23-15)16(10-21)18(24-25)22-11-13-4-6-14(20)7-5-13/h4-7,9,12,22,24H,3,8,11H2,1-2H3
InChIKeyHSULKEGYXYTOMF-UHFFFAOYSA-N
MW369.86 g/mol
LogP3.75
Rot. Bonds6

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

2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190034) has the molecular formula C19H20ClN5O and a molecular weight of 369.86 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190034
Molecular FormulaC19H20ClN5O
Molecular Weight369.86 g/mol
Exact Mass369.14
IUPAC Name2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCC(C)CCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)c(C#N)c2n1
InChIInChI=1S/C19H20ClN5O/c1-12(2)3-8-15-9-17(26)25-19(23-15)16(10-21)18(24-25)22-11-13-4-6-14(20)7-5-13/h4-7,9,12,22,24H,3,8,11H2,1-2H3
InChIKeyHSULKEGYXYTOMF-UHFFFAOYSA-N
XLogP3.75
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.86
LogP ≤ 53.75
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]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190034) is 2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CC(C)CCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3)c(C#N)c2n1.
What is the InChIKey of 2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is HSULKEGYXYTOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O/c1-12(2)3-8-15-9-17(26)25-19(23-15)16(10-21)18(24-25)22-11-13-4-6-14(20)7-5-13/h4-7,9,12,22,24H,3,8,11H2,1-2H3.
What are the key properties of 2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 369.86 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylamino]-5-(3-methylbutyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).