4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

C24H21ClF3N5O2 — CID 118582687

IUPAC4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1nn(CCCC(=O)NCc2ccc(C(F)(F)F)cc2)c(=O)c2nn(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C24H21ClF3N5O2/c1-15-20-14-33(19-10-8-18(25)9-11-19)31-22(20)23(35)32(30-15)12-2-3-21(34)29-13-16-4-6-17(7-5-16)24(26,27)28/h4-11,14H,2-3,12-13H2,1H3,(H,29,34)
InChIKeyYUVNUGZSGITOHN-UHFFFAOYSA-N
MW503.91 g/mol
LogP4.66
Rot. Bonds7

About 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide

4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 118582687) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
PubChem CID118582687
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
SMILESCc1nn(CCCC(=O)NCc2ccc(C(F)(F)F)cc2)c(=O)c2nn(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C24H21ClF3N5O2/c1-15-20-14-33(19-10-8-18(25)9-11-19)31-22(20)23(35)32(30-15)12-2-3-21(34)29-13-16-4-6-17(7-5-16)24(26,27)28/h4-11,14H,2-3,12-13H2,1H3,(H,29,34)
InChIKeyYUVNUGZSGITOHN-UHFFFAOYSA-N
XLogP4.66
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.91
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[(3-methoxyphenyl)methyl]butanamide
CID 118582754
N-[(4-chlorophenyl)methyl]-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919907
4-(4-methyl-7-oxo-2-phenylpyrazolo[3,4-d]pyridazin-6-yl)-N-(2-phenylethyl)butanamide
CID 118576500
N-[(4-chlorophenyl)methyl]-4-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)butanamide
CID 71686549
4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-(2,3-dihydro-1H-inden-1-yl)butanamide
CID 118576511
3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 39978444
6-oxo-6-[[4-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 62880956
5-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 114014911
N-(1,3-benzodioxol-5-ylmethyl)-4-[3,4-dimethyl-2-(4-methylphenyl)-7-oxopyrazolo[3,4-d]pyridazin-6-yl]butanamide
CID 20919917
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-methyl-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 2555475
7-sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]heptanamide
CID 118721865
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pentanamide
CID 59405108

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The IUPAC name of 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 118582687) is 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The canonical SMILES for 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is Cc1nn(CCCC(=O)NCc2ccc(C(F)(F)F)cc2)c(=O)c2nn(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
The InChIKey is YUVNUGZSGITOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c1-15-20-14-33(19-10-8-18(25)9-11-19)31-22(20)23(35)32(30-15)12-2-3-21(34)29-13-16-4-6-17(7-5-16)24(26,27)28/h4-11,14H,2-3,12-13H2,1H3,(H,29,34).
What are the key properties of 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide?
4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 503.91 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chlorophenyl)-4-methyl-7-oxopyrazolo[3,4-d]pyridazin-6-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 118582687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).