2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide

C13H11ClN6O — CID 948029

IUPAC2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide
SMILESCn1ncc2c(NNC(=O)c3ccccc3Cl)ncnc21
InChIInChI=1S/C13H11ClN6O/c1-20-12-9(6-17-20)11(15-7-16-12)18-19-13(21)8-4-2-3-5-10(8)14/h2-7H,1H3,(H,19,21)(H,15,16,18)
InChIKeyBPZBBZLBKBIZKG-UHFFFAOYSA-N
MW302.73 g/mol
LogP1.77
Rot. Bonds3

About 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide

2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide (PubChem CID 948029) has the molecular formula C13H11ClN6O and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide.

Molecular Properties

Compound Name2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide
PubChem CID948029
Molecular FormulaC13H11ClN6O
Molecular Weight302.73 g/mol
Exact Mass302.07
IUPAC Name2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide
SMILESCn1ncc2c(NNC(=O)c3ccccc3Cl)ncnc21
InChIInChI=1S/C13H11ClN6O/c1-20-12-9(6-17-20)11(15-7-16-12)18-19-13(21)8-4-2-3-5-10(8)14/h2-7H,1H3,(H,19,21)(H,15,16,18)
InChIKeyBPZBBZLBKBIZKG-UHFFFAOYSA-N
XLogP1.77
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 51.77
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 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide?
The IUPAC name of 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide (CID 948029) is 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide.
What is the SMILES notation for 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide?
The canonical SMILES for 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide is Cn1ncc2c(NNC(=O)c3ccccc3Cl)ncnc21.
What is the InChIKey of 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide?
The InChIKey is BPZBBZLBKBIZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6O/c1-20-12-9(6-17-20)11(15-7-16-12)18-19-13(21)8-4-2-3-5-10(8)14/h2-7H,1H3,(H,19,21)(H,15,16,18).
What are the key properties of 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide?
2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide has a molecular weight of 302.73 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzohydrazide is sourced from PubChem (CID 948029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).