2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H26ClN5O — CID 110238026

IUPAC2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cc(=O)n2[nH]c(C3CCN(Cc4cc(Cl)c(C)c(C)c4N)C3)cc2n1
InChIInChI=1S/C21H26ClN5O/c1-4-16-8-20(28)27-19(24-16)9-18(25-27)14-5-6-26(10-14)11-15-7-17(22)12(2)13(3)21(15)23/h7-9,14,25H,4-6,10-11,23H2,1-3H3
InChIKeyVKKLIYKOPOCOEX-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.43
Rot. Bonds4

About 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 110238026) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID110238026
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCCc1cc(=O)n2[nH]c(C3CCN(Cc4cc(Cl)c(C)c(C)c4N)C3)cc2n1
InChIInChI=1S/C21H26ClN5O/c1-4-16-8-20(28)27-19(24-16)9-18(25-27)14-5-6-26(10-14)11-15-7-17(22)12(2)13(3)21(15)23/h7-9,14,25H,4-6,10-11,23H2,1-3H3
InChIKeyVKKLIYKOPOCOEX-UHFFFAOYSA-N
XLogP3.43
TPSA79.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 110238026) is 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is CCc1cc(=O)n2[nH]c(C3CCN(Cc4cc(Cl)c(C)c(C)c4N)C3)cc2n1.
What is the InChIKey of 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VKKLIYKOPOCOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O/c1-4-16-8-20(28)27-19(24-16)9-18(25-27)14-5-6-26(10-14)11-15-7-17(22)12(2)13(3)21(15)23/h7-9,14,25H,4-6,10-11,23H2,1-3H3.
What are the key properties of 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 399.93 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-5-chloro-3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-5-ethyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 110238026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).