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

C18H18ClN5O — CID 122190010

IUPAC2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)c(C)c3)c(C#N)c2n1
InChIInChI=1S/C18H18ClN5O/c1-3-4-13-8-16(25)24-18(22-13)14(9-20)17(23-24)21-10-12-5-6-15(19)11(2)7-12/h5-8,21,23H,3-4,10H2,1-2H3
InChIKeyYRXUGDYOWMTVBE-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.42
Rot. Bonds5

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

2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190010) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190010
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)c(C)c3)c(C#N)c2n1
InChIInChI=1S/C18H18ClN5O/c1-3-4-13-8-16(25)24-18(22-13)14(9-20)17(23-24)21-10-12-5-6-15(19)11(2)7-12/h5-8,21,23H,3-4,10H2,1-2H3
InChIKeyYRXUGDYOWMTVBE-UHFFFAOYSA-N
XLogP3.42
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190010) is 2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)c(C)c3)c(C#N)c2n1.
What is the InChIKey of 2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is YRXUGDYOWMTVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-3-4-13-8-16(25)24-18(22-13)14(9-20)17(23-24)21-10-12-5-6-15(19)11(2)7-12/h5-8,21,23H,3-4,10H2,1-2H3.
What are the key properties of 2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 355.83 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-methylphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).