(2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide

C25H26ClN5O2 — CID 92691556

IUPAC(2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIInChI=1S/C25H26ClN5O2/c1-6-21(24(32)27-20-9-7-8-19(26)15(20)3)31-25(33)23-22(16(4)28-31)17(5)30(29-23)18-12-10-14(2)11-13-18/h7-13,21H,6H2,1-5H3,(H,27,32)/t21-/m0/s1
InChIKeyWJPVTDPWVZTTQM-NRFANRHFSA-N
MW463.97 g/mol
LogP5.06
Rot. Bonds5

About (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide

(2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide (PubChem CID 92691556) has the molecular formula C25H26ClN5O2 and a molecular weight of 463.97 g/mol. Its IUPAC name is (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
PubChem CID92691556
Molecular FormulaC25H26ClN5O2
Molecular Weight463.97 g/mol
Exact Mass463.18
IUPAC Name(2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
SMILESCC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O
InChIInChI=1S/C25H26ClN5O2/c1-6-21(24(32)27-20-9-7-8-19(26)15(20)3)31-25(33)23-22(16(4)28-31)17(5)30(29-23)18-12-10-14(2)11-13-18/h7-13,21H,6H2,1-5H3,(H,27,32)/t21-/m0/s1
InChIKeyWJPVTDPWVZTTQM-NRFANRHFSA-N
XLogP5.06
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.97
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The IUPAC name of (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide (CID 92691556) is (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide.
What is the SMILES notation for (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The canonical SMILES for (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide is CC[C@@H](C(=O)Nc1cccc(Cl)c1C)n1nc(C)c2c(C)n(-c3ccc(C)cc3)nc2c1=O.
What is the InChIKey of (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
The InChIKey is WJPVTDPWVZTTQM-NRFANRHFSA-N. The full InChI is InChI=1S/C25H26ClN5O2/c1-6-21(24(32)27-20-9-7-8-19(26)15(20)3)31-25(33)23-22(16(4)28-31)17(5)30(29-23)18-12-10-14(2)11-13-18/h7-13,21H,6H2,1-5H3,(H,27,32)/t21-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide?
(2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide has a molecular weight of 463.97 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-2-methylphenyl)-2-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide is sourced from PubChem (CID 92691556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).