N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide

C18H23N9O — CID 162705881

IUPACN-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide
SMILESCN(/C(=N/O)c1ccc(N(C)C2CCNCC2)nn1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H23N9O/c1-26(12-7-9-19-10-8-12)17-6-5-15(20-23-17)18(24-28)27(2)13-3-4-14-16(11-13)22-25-21-14/h3-6,11-12,19,28H,7-10H2,1-2H3,(H,21,22,25)/b24-18+
InChIKeyHKJXZGLISOIESB-HKOYGPOVSA-N
MW381.44 g/mol
LogP1.21
Rot. Bonds4

About N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide

N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide (PubChem CID 162705881) has the molecular formula C18H23N9O and a molecular weight of 381.44 g/mol. Its IUPAC name is N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide
PubChem CID162705881
Molecular FormulaC18H23N9O
Molecular Weight381.44 g/mol
Exact Mass381.20
IUPAC NameN-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide
SMILESCN(/C(=N/O)c1ccc(N(C)C2CCNCC2)nn1)c1ccc2n[nH]nc2c1
InChIInChI=1S/C18H23N9O/c1-26(12-7-9-19-10-8-12)17-6-5-15(20-23-17)18(24-28)27(2)13-3-4-14-16(11-13)22-25-21-14/h3-6,11-12,19,28H,7-10H2,1-2H3,(H,21,22,25)/b24-18+
InChIKeyHKJXZGLISOIESB-HKOYGPOVSA-N
XLogP1.21
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide?
The IUPAC name of N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide (CID 162705881) is N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide.
What is the SMILES notation for N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide?
The canonical SMILES for N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide is CN(/C(=N/O)c1ccc(N(C)C2CCNCC2)nn1)c1ccc2n[nH]nc2c1.
What is the InChIKey of N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide?
The InChIKey is HKJXZGLISOIESB-HKOYGPOVSA-N. The full InChI is InChI=1S/C18H23N9O/c1-26(12-7-9-19-10-8-12)17-6-5-15(20-23-17)18(24-28)27(2)13-3-4-14-16(11-13)22-25-21-14/h3-6,11-12,19,28H,7-10H2,1-2H3,(H,21,22,25)/b24-18+.
What are the key properties of N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide?
N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide has a molecular weight of 381.44 g/mol, XLogP of 1.21, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-benzotriazol-5-yl)-N'-hydroxy-N-methyl-6-[methyl(piperidin-4-yl)amino]pyridazine-3-carboximidamide is sourced from PubChem (CID 162705881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).