N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide

C19H15ClN6O — CID 17017704

IUPACN'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide
SMILESCc1cccc(C(=O)NNc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H15ClN6O/c1-12-3-2-4-13(9-12)19(27)25-24-17-16-10-23-26(18(16)22-11-21-17)15-7-5-14(20)6-8-15/h2-11H,1H3,(H,25,27)(H,21,22,24)
InChIKeyBJNLLSJKWKJIMZ-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.53
Rot. Bonds4

About N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide

N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide (PubChem CID 17017704) has the molecular formula C19H15ClN6O and a molecular weight of 378.82 g/mol. Its IUPAC name is N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide
PubChem CID17017704
Molecular FormulaC19H15ClN6O
Molecular Weight378.82 g/mol
Exact Mass378.10
IUPAC NameN'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide
SMILESCc1cccc(C(=O)NNc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1
InChIInChI=1S/C19H15ClN6O/c1-12-3-2-4-13(9-12)19(27)25-24-17-16-10-23-26(18(16)22-11-21-17)15-7-5-14(20)6-8-15/h2-11H,1H3,(H,25,27)(H,21,22,24)
InChIKeyBJNLLSJKWKJIMZ-UHFFFAOYSA-N
XLogP3.53
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.53
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-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide?
The IUPAC name of N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide (CID 17017704) is N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide.
What is the SMILES notation for N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide?
The canonical SMILES for N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide is Cc1cccc(C(=O)NNc2ncnc3c2cnn3-c2ccc(Cl)cc2)c1.
What is the InChIKey of N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide?
The InChIKey is BJNLLSJKWKJIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN6O/c1-12-3-2-4-13(9-12)19(27)25-24-17-16-10-23-26(18(16)22-11-21-17)15-7-5-14(20)6-8-15/h2-11H,1H3,(H,25,27)(H,21,22,24).
What are the key properties of N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide?
N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide has a molecular weight of 378.82 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]-3-methylbenzohydrazide is sourced from PubChem (CID 17017704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).