N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide

C25H26ClN5O3 — CID 53090839

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)c(Cl)cc1OC)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C25H26ClN5O3/c1-6-20(24(32)27-19-12-14(2)18(26)13-21(19)34-5)31-25(33)22-16(4)30(17-10-8-7-9-11-17)29-23(22)15(3)28-31/h7-13,20H,6H2,1-5H3,(H,27,32)
InChIKeyVSKIXHWKNIILEQ-UHFFFAOYSA-N
MW479.97 g/mol
LogP4.76
Rot. Bonds6

About N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide

N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (PubChem CID 53090839) has the molecular formula C25H26ClN5O3 and a molecular weight of 479.97 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
PubChem CID53090839
Molecular FormulaC25H26ClN5O3
Molecular Weight479.97 g/mol
Exact Mass479.17
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
SMILESCCC(C(=O)Nc1cc(C)c(Cl)cc1OC)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C25H26ClN5O3/c1-6-20(24(32)27-19-12-14(2)18(26)13-21(19)34-5)31-25(33)22-16(4)30(17-10-8-7-9-11-17)29-23(22)15(3)28-31/h7-13,20H,6H2,1-5H3,(H,27,32)
InChIKeyVSKIXHWKNIILEQ-UHFFFAOYSA-N
XLogP4.76
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.97
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(4-propan-2-ylphenyl)butanamide
CID 53090827
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075103
(2S)-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075100
(2S)-N-(4-chloro-2-methylphenyl)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
CID 92691450
N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090797
ethyl 3-[[(2R)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanoyl]amino]benzoate
CID 95074986
2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 53199046
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(5-methylfuran-2-yl)methyl]butanamide
CID 95075046
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]butanamide
CID 95075092
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
CID 92691489
(2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 92691556
(2S)-N-[(4-butoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075119

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide (CID 53090839) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is CCC(C(=O)Nc1cc(C)c(Cl)cc1OC)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
The InChIKey is VSKIXHWKNIILEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN5O3/c1-6-20(24(32)27-19-12-14(2)18(26)13-21(19)34-5)31-25(33)22-16(4)30(17-10-8-7-9-11-17)29-23(22)15(3)28-31/h7-13,20H,6H2,1-5H3,(H,27,32).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide has a molecular weight of 479.97 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide is sourced from PubChem (CID 53090839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).