N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide

C23H29N5O2 — CID 20919675

IUPACN-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
SMILESCc1nn(C(C)C(=O)NC2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H29N5O2/c1-15-20-16(2)27(19-13-9-6-10-14-19)26-21(20)23(30)28(25-15)17(3)22(29)24-18-11-7-4-5-8-12-18/h6,9-10,13-14,17-18H,4-5,7-8,11-12H2,1-3H3,(H,24,29)
InChIKeyQBBXDEFQSMZNOE-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.60
Rot. Bonds4

About N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide

N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide (PubChem CID 20919675) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
PubChem CID20919675
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC NameN-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
SMILESCc1nn(C(C)C(=O)NC2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12
InChIInChI=1S/C23H29N5O2/c1-15-20-16(2)27(19-13-9-6-10-14-19)26-21(20)23(30)28(25-15)17(3)22(29)24-18-11-7-4-5-8-12-18/h6,9-10,13-14,17-18H,4-5,7-8,11-12H2,1-3H3,(H,24,29)
InChIKeyQBBXDEFQSMZNOE-UHFFFAOYSA-N
XLogP3.60
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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App-butinaca
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Adb-chminaca
CID 68894304
5-Fluoro-AB-PINACA
CID 91936927
N-(1-(Aminocarbonyl)-2-methylpropyl)-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide
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Dipeptidyl nitrile inhibitor, 26
CID 44224136
N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
The IUPAC name of N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide (CID 20919675) is N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide.
What is the SMILES notation for N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
The canonical SMILES for N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide is Cc1nn(C(C)C(=O)NC2CCCCCC2)c(=O)c2nn(-c3ccccc3)c(C)c12.
What is the InChIKey of N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
The InChIKey is QBBXDEFQSMZNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-15-20-16(2)27(19-13-9-6-10-14-19)26-21(20)23(30)28(25-15)17(3)22(29)24-18-11-7-4-5-8-12-18/h6,9-10,13-14,17-18H,4-5,7-8,11-12H2,1-3H3,(H,24,29).
What are the key properties of N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide has a molecular weight of 407.52 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide is sourced from PubChem (CID 20919675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).