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

C24H31N5O2 — CID 20919744

IUPACN-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
SMILESCCC(C(=O)NC1CCCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C24H31N5O2/c1-4-20(23(30)25-18-12-8-5-6-9-13-18)29-24(31)22-21(16(2)26-29)17(3)28(27-22)19-14-10-7-11-15-19/h7,10-11,14-15,18,20H,4-6,8-9,12-13H2,1-3H3,(H,25,30)
InChIKeyFPDPXLHBDKBTSY-UHFFFAOYSA-N
MW421.55 g/mol
LogP3.99
Rot. Bonds5

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

N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide (PubChem CID 20919744) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide.

Molecular Properties

Compound NameN-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
PubChem CID20919744
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
SMILESCCC(C(=O)NC1CCCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O
InChIInChI=1S/C24H31N5O2/c1-4-20(23(30)25-18-12-8-5-6-9-13-18)29-24(31)22-21(16(2)26-29)17(3)28(27-22)19-14-10-7-11-15-19/h7,10-11,14-15,18,20H,4-6,8-9,12-13H2,1-3H3,(H,25,30)
InChIKeyFPDPXLHBDKBTSY-UHFFFAOYSA-N
XLogP3.99
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)butanamide?
The IUPAC name of N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide (CID 20919744) is N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide.
What is the SMILES notation for N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
The canonical SMILES for N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide is CCC(C(=O)NC1CCCCCC1)n1nc(C)c2c(C)n(-c3ccccc3)nc2c1=O.
What is the InChIKey of N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
The InChIKey is FPDPXLHBDKBTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-4-20(23(30)25-18-12-8-5-6-9-13-18)29-24(31)22-21(16(2)26-29)17(3)28(27-22)19-14-10-7-11-15-19/h7,10-11,14-15,18,20H,4-6,8-9,12-13H2,1-3H3,(H,25,30).
What are the key properties of N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide?
N-cycloheptyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide has a molecular weight of 421.55 g/mol, XLogP of 3.99, 5 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)butanamide is sourced from PubChem (CID 20919744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).