5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile

C17H16Cl2N6O3 — CID 155004608

IUPAC5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile
SMILESCN(c1ccc(Cl)c(Cl)c1)c1nc2c(C#N)nn(CCOCCO)c2c(=O)[nH]1
InChIInChI=1S/C17H16Cl2N6O3/c1-24(10-2-3-11(18)12(19)8-10)17-21-14-13(9-20)23-25(4-6-28-7-5-26)15(14)16(27)22-17/h2-3,8,26H,4-7H2,1H3,(H,21,22,27)
InChIKeyWUTYPILJDPITGV-UHFFFAOYSA-N
MW423.26 g/mol
LogP2.07
Rot. Bonds7

About 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile

5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile (PubChem CID 155004608) has the molecular formula C17H16Cl2N6O3 and a molecular weight of 423.26 g/mol. Its IUPAC name is 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile
PubChem CID155004608
Molecular FormulaC17H16Cl2N6O3
Molecular Weight423.26 g/mol
Exact Mass422.07
IUPAC Name5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile
SMILESCN(c1ccc(Cl)c(Cl)c1)c1nc2c(C#N)nn(CCOCCO)c2c(=O)[nH]1
InChIInChI=1S/C17H16Cl2N6O3/c1-24(10-2-3-11(18)12(19)8-10)17-21-14-13(9-20)23-25(4-6-28-7-5-26)15(14)16(27)22-17/h2-3,8,26H,4-7H2,1H3,(H,21,22,27)
InChIKeyWUTYPILJDPITGV-UHFFFAOYSA-N
XLogP2.07
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile?
The IUPAC name of 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile (CID 155004608) is 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile.
What is the SMILES notation for 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile?
The canonical SMILES for 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile is CN(c1ccc(Cl)c(Cl)c1)c1nc2c(C#N)nn(CCOCCO)c2c(=O)[nH]1.
What is the InChIKey of 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile?
The InChIKey is WUTYPILJDPITGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N6O3/c1-24(10-2-3-11(18)12(19)8-10)17-21-14-13(9-20)23-25(4-6-28-7-5-26)15(14)16(27)22-17/h2-3,8,26H,4-7H2,1H3,(H,21,22,27).
What are the key properties of 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile?
5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile has a molecular weight of 423.26 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 155004608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).