(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide

C24H25N5O3 — CID 95075170

IUPAC(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)[C@H](C)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)c1
InChIInChI=1S/C24H25N5O3/c1-15-22-21(16(2)28(27-22)19-10-6-5-7-11-19)24(31)29(26-15)17(3)23(30)25-14-18-9-8-12-20(13-18)32-4/h5-13,17H,14H2,1-4H3,(H,25,30)/t17-/m0/s1
InChIKeyWWWNFIFIDWTEPY-KRWDZBQOSA-N
MW431.50 g/mol
LogP3.09
Rot. Bonds6

About (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide

(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide (PubChem CID 95075170) has the molecular formula C24H25N5O3 and a molecular weight of 431.50 g/mol. Its IUPAC name is (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
PubChem CID95075170
Molecular FormulaC24H25N5O3
Molecular Weight431.50 g/mol
Exact Mass431.20
IUPAC Name(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
SMILESCOc1cccc(CNC(=O)[C@H](C)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)c1
InChIInChI=1S/C24H25N5O3/c1-15-22-21(16(2)28(27-22)19-10-6-5-7-11-19)24(31)29(26-15)17(3)23(30)25-14-18-9-8-12-20(13-18)32-4/h5-13,17H,14H2,1-4H3,(H,25,30)/t17-/m0/s1
InChIKeyWWWNFIFIDWTEPY-KRWDZBQOSA-N
XLogP3.09
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 53.09
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-[(3-fluorophenyl)methyl]propanamide
CID 53090932
N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919669
(2S)-N-[(3-bromophenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691426
(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92505460
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075096
N-benzyl-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 53090797
(2S)-N-[3-[benzyl(methyl)amino]propyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075190
(2S)-N-[(2,4-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075100
(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-(1-benzylpiperidin-4-yl)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)propanamide
CID 95075172
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919678
(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 (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide (CID 95075170) is (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide is COc1cccc(CNC(=O)[C@H](C)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)c1.
What is the InChIKey of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide?
The InChIKey is WWWNFIFIDWTEPY-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H25N5O3/c1-15-22-21(16(2)28(27-22)19-10-6-5-7-11-19)24(31)29(26-15)17(3)23(30)25-14-18-9-8-12-20(13-18)32-4/h5-13,17H,14H2,1-4H3,(H,25,30)/t17-/m0/s1.
What are the key properties of (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide?
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide has a molecular weight of 431.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 95075170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).