5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one

C23H21ClN4O2 — CID 18919212

IUPAC5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one
SMILESCC(C)(C)n1ncc2c(cnn2Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1=O
InChIInChI=1S/C23H21ClN4O2/c1-23(2,3)28-22(30)19-12-25-27(20(19)13-26-28)14-15-4-6-16(7-5-15)21(29)17-8-10-18(24)11-9-17/h4-13H,14H2,1-3H3
InChIKeyOVRKYMWKSMRWBX-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.28
Rot. Bonds4

About 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one

5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one (PubChem CID 18919212) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one.

Molecular Properties

Compound Name5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one
PubChem CID18919212
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one
SMILESCC(C)(C)n1ncc2c(cnn2Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1=O
InChIInChI=1S/C23H21ClN4O2/c1-23(2,3)28-22(30)19-12-25-27(20(19)13-26-28)14-15-4-6-16(7-5-15)21(29)17-8-10-18(24)11-9-17/h4-13H,14H2,1-3H3
InChIKeyOVRKYMWKSMRWBX-UHFFFAOYSA-N
XLogP4.28
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-tert-butyl-5-[[4-(4-chlorobenzoyl)phenyl]methyl]-3,4-dihydro-2H-pyridazino[4,5-b][1,4]oxazepin-9-one
CID 18918975
2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 22358137
2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
CID 19807199
4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
CID 168873537
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 144571966
5-chloro-2-[2-(4-chlorophenyl)-2-oxoethyl]-4-methylpyridazin-3-one
CID 166162785
4-benzoyl-2-benzyl-5-chloropyridazin-3-one
CID 53475592
10-[(4-chlorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
CID 25243762
5-(4-chlorobenzoyl)-1-ethyl-7H-pyrazolo[5,4-b]pyridin-4-one
CID 135603504
1-tert-butyl-5-(4-tert-butylbenzoyl)-6-oxopyridazine-4-sulfonic acid
CID 169451307
2-(1-tert-butyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-(4-chlorophenyl)acetamide
CID 3245361
(4-chlorophenyl)-[4-(2-sulfanylpropan-2-yl)phenyl]methanone
CID 18779865

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one?
The IUPAC name of 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one (CID 18919212) is 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one.
What is the SMILES notation for 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one?
The canonical SMILES for 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one is CC(C)(C)n1ncc2c(cnn2Cc2ccc(C(=O)c3ccc(Cl)cc3)cc2)c1=O.
What is the InChIKey of 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one?
The InChIKey is OVRKYMWKSMRWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-23(2,3)28-22(30)19-12-25-27(20(19)13-26-28)14-15-4-6-16(7-5-15)21(29)17-8-10-18(24)11-9-17/h4-13H,14H2,1-3H3.
What are the key properties of 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one?
5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one has a molecular weight of 420.90 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one is sourced from PubChem (CID 18919212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).