N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide

C16H17ClN6O — CID 18851852

IUPACN'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide
SMILESCCCC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H17ClN6O/c1-3-4-14(24)21-22-15-12-8-20-23(16(12)19-9-18-15)11-6-5-10(2)13(17)7-11/h5-9H,3-4H2,1-2H3,(H,21,24)(H,18,19,22)
InChIKeyIQTYUMXSSOONRA-UHFFFAOYSA-N
MW344.81 g/mol
LogP3.02
Rot. Bonds5

About N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide

N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide (PubChem CID 18851852) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide.

Molecular Properties

Compound NameN'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide
PubChem CID18851852
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC NameN'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide
SMILESCCCC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1
InChIInChI=1S/C16H17ClN6O/c1-3-4-14(24)21-22-15-12-8-20-23(16(12)19-9-18-15)11-6-5-10(2)13(17)7-11/h5-9H,3-4H2,1-2H3,(H,21,24)(H,18,19,22)
InChIKeyIQTYUMXSSOONRA-UHFFFAOYSA-N
XLogP3.02
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide?
The IUPAC name of N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide (CID 18851852) is N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide.
What is the SMILES notation for N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide?
The canonical SMILES for N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide is CCCC(=O)NNc1ncnc2c1cnn2-c1ccc(C)c(Cl)c1.
What is the InChIKey of N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide?
The InChIKey is IQTYUMXSSOONRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-3-4-14(24)21-22-15-12-8-20-23(16(12)19-9-18-15)11-6-5-10(2)13(17)7-11/h5-9H,3-4H2,1-2H3,(H,21,24)(H,18,19,22).
What are the key properties of N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide?
N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide has a molecular weight of 344.81 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3-chloro-4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]butanehydrazide is sourced from PubChem (CID 18851852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).