5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

C14H14ClN5O — CID 154606746

IUPAC5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(CNc2nc3cnn(C)c3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C14H14ClN5O/c1-8-3-4-9(5-10(8)15)6-16-14-18-11-7-17-20(2)12(11)13(21)19-14/h3-5,7H,6H2,1-2H3,(H2,16,18,19,21)
InChIKeyNEACCVJWZHNFQS-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.23
Rot. Bonds3

About 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606746) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606746
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCc1ccc(CNc2nc3cnn(C)c3c(=O)[nH]2)cc1Cl
InChIInChI=1S/C14H14ClN5O/c1-8-3-4-9(5-10(8)15)6-16-14-18-11-7-17-20(2)12(11)13(21)19-14/h3-5,7H,6H2,1-2H3,(H2,16,18,19,21)
InChIKeyNEACCVJWZHNFQS-UHFFFAOYSA-N
XLogP2.23
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606746) is 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is Cc1ccc(CNc2nc3cnn(C)c3c(=O)[nH]2)cc1Cl.
What is the InChIKey of 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is NEACCVJWZHNFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-8-3-4-9(5-10(8)15)6-16-14-18-11-7-17-20(2)12(11)13(21)19-14/h3-5,7H,6H2,1-2H3,(H2,16,18,19,21).
What are the key properties of 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 303.75 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-methylphenyl)methylamino]-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).