5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one

C12H9Cl2N5O — CID 155004631

IUPAC5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
SMILESCN(c1ccc(Cl)c(Cl)c1)c1nc2cn[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H9Cl2N5O/c1-19(6-2-3-7(13)8(14)4-6)12-16-9-5-15-18-10(9)11(20)17-12/h2-5H,1H3,(H,15,18)(H,16,17,20)
InChIKeyRKNNPRQNSXSOBJ-UHFFFAOYSA-N
MW310.14 g/mol
LogP2.72
Rot. Bonds2

About 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one

5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 155004631) has the molecular formula C12H9Cl2N5O and a molecular weight of 310.14 g/mol. Its IUPAC name is 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
PubChem CID155004631
Molecular FormulaC12H9Cl2N5O
Molecular Weight310.14 g/mol
Exact Mass309.02
IUPAC Name5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
SMILESCN(c1ccc(Cl)c(Cl)c1)c1nc2cn[nH]c2c(=O)[nH]1
InChIInChI=1S/C12H9Cl2N5O/c1-19(6-2-3-7(13)8(14)4-6)12-16-9-5-15-18-10(9)11(20)17-12/h2-5H,1H3,(H,15,18)(H,16,17,20)
InChIKeyRKNNPRQNSXSOBJ-UHFFFAOYSA-N
XLogP2.72
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.14
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one (CID 155004631) is 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one is CN(c1ccc(Cl)c(Cl)c1)c1nc2cn[nH]c2c(=O)[nH]1.
What is the InChIKey of 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is RKNNPRQNSXSOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N5O/c1-19(6-2-3-7(13)8(14)4-6)12-16-9-5-15-18-10(9)11(20)17-12/h2-5H,1H3,(H,15,18)(H,16,17,20).
What are the key properties of 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one?
5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 310.14 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155004631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).