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

C18H18ClN5O2 — CID 122190011

IUPAC2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3OC)c(C#N)c2n1
InChIInChI=1S/C18H18ClN5O2/c1-3-4-13-8-16(25)24-18(22-13)14(9-20)17(23-24)21-10-11-5-6-12(19)7-15(11)26-2/h5-8,21,23H,3-4,10H2,1-2H3
InChIKeyRAGXEVITJJXXKE-UHFFFAOYSA-N
MW371.83 g/mol
LogP3.12
Rot. Bonds6

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

2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 122190011) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID122190011
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3OC)c(C#N)c2n1
InChIInChI=1S/C18H18ClN5O2/c1-3-4-13-8-16(25)24-18(22-13)14(9-20)17(23-24)21-10-11-5-6-12(19)7-15(11)26-2/h5-8,21,23H,3-4,10H2,1-2H3
InChIKeyRAGXEVITJJXXKE-UHFFFAOYSA-N
XLogP3.12
TPSA95.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 122190011) is 2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CCCc1cc(=O)n2[nH]c(NCc3ccc(Cl)cc3OC)c(C#N)c2n1.
What is the InChIKey of 2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is RAGXEVITJJXXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-3-4-13-8-16(25)24-18(22-13)14(9-20)17(23-24)21-10-11-5-6-12(19)7-15(11)26-2/h5-8,21,23H,3-4,10H2,1-2H3.
What are the key properties of 2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 371.83 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-methoxyphenyl)methylamino]-7-oxo-5-propyl-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 122190011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).