(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide

C25H27N5O4 — CID 92505460

IUPAC(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@H](C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1
InChIInChI=1S/C25H27N5O4/c1-15-22-16(2)29(19-9-7-6-8-10-19)28-23(22)25(32)30(27-15)17(3)24(31)26-14-18-13-20(33-4)11-12-21(18)34-5/h6-13,17H,14H2,1-5H3,(H,26,31)/t17-/m0/s1
InChIKeyFXCLZGKSROZKFE-KRWDZBQOSA-N
MW461.52 g/mol
LogP3.09
Rot. Bonds7

About (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide

(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide (PubChem CID 92505460) has the molecular formula C25H27N5O4 and a molecular weight of 461.52 g/mol. Its IUPAC name is (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
PubChem CID92505460
Molecular FormulaC25H27N5O4
Molecular Weight461.52 g/mol
Exact Mass461.21
IUPAC Name(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
SMILESCOc1ccc(OC)c(CNC(=O)[C@H](C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1
InChIInChI=1S/C25H27N5O4/c1-15-22-16(2)29(19-9-7-6-8-10-19)28-23(22)25(32)30(27-15)17(3)24(31)26-14-18-13-20(33-4)11-12-21(18)34-5/h6-13,17H,14H2,1-5H3,(H,26,31)/t17-/m0/s1
InChIKeyFXCLZGKSROZKFE-KRWDZBQOSA-N
XLogP3.09
TPSA100.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)butanamide
CID 92691489
(2R)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)butanamide
CID 95075103
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919678
(2R)-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-[(2-ethoxyphenyl)methyl]propanamide
CID 92505469
N-benzyl-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 20919669
(2S)-2-(3,7-dimethyl-4-oxo-2-phenylpyrazolo[3,4-d]pyridazin-5-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 95075170
(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-[(3-bromophenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691426
ethyl 2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanoate
CID 20888137
N-[(2,5-dimethoxyphenyl)methyl]-2-(7-methyl-4-oxo-2-phenyl-3-pyrrol-1-ylpyrazolo[3,4-d]pyridazin-5-yl)acetamide
CID 50798836
N-[(2,5-dimethoxyphenyl)methyl]-2-(3-methyl-4-oxo-1-phenylpyrazolo[4,5-c]pyridin-5-yl)acetamide
CID 50839728
(2R)-N-[3-[cyclohexyl(methyl)amino]propyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide
CID 92691421

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
The IUPAC name of (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide (CID 92505460) is (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide.
What is the SMILES notation for (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
The canonical SMILES for (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide is COc1ccc(OC)c(CNC(=O)[C@H](C)n2nc(C)c3c(C)n(-c4ccccc4)nc3c2=O)c1.
What is the InChIKey of (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
The InChIKey is FXCLZGKSROZKFE-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H27N5O4/c1-15-22-16(2)29(19-9-7-6-8-10-19)28-23(22)25(32)30(27-15)17(3)24(31)26-14-18-13-20(33-4)11-12-21(18)34-5/h6-13,17H,14H2,1-5H3,(H,26,31)/t17-/m0/s1.
What are the key properties of (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide?
(2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide has a molecular weight of 461.52 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2,5-dimethoxyphenyl)methyl]-2-(3,4-dimethyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)propanamide is sourced from PubChem (CID 92505460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).