4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

C24H22ClN5O2 — CID 21379981

IUPAC4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C24H22ClN5O2/c1-13-20(23(31)28-26-13)22(21-14(2)27-29-24(21)32)18-12-30(19-6-4-3-5-17(18)19)11-15-7-9-16(25)10-8-15/h3-10,12,22H,11H2,1-2H3,(H2,26,28,31)(H2,27,29,32)
InChIKeyHOHFVYMEWUBPLH-UHFFFAOYSA-N
MW447.93 g/mol
LogP4.17
Rot. Bonds5

About 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one

4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 21379981) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID21379981
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
SMILESCc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12
InChIInChI=1S/C24H22ClN5O2/c1-13-20(23(31)28-26-13)22(21-14(2)27-29-24(21)32)18-12-30(19-6-4-3-5-17(18)19)11-15-7-9-16(25)10-8-15/h3-10,12,22H,11H2,1-2H3,(H2,26,28,31)(H2,27,29,32)
InChIKeyHOHFVYMEWUBPLH-UHFFFAOYSA-N
XLogP4.17
TPSA102.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 54.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-ethylindol-3-yl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 3155995
4-[[1-[(2-chlorophenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
CID 126372842
5-(4-methylphenyl)-4-[[1-[(2-methylphenyl)methyl]indol-3-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-1,2-dihydropyrazol-3-one
CID 126372940
1-[1-[(4-chlorophenyl)methyl]indol-3-yl]butan-1-ol
CID 11109797
1-[(4-chlorophenyl)methyl]indole-3-carbaldehyde
CID 872445
4-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 126053621
3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indole
CID 44583476
1-[(4-chlorophenyl)methyl]quinazoline-2,4-dione
CID 19744058
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-oxoacetyl chloride
CID 10980477
2-[1-[(4-chlorophenyl)methyl]indol-3-yl]-N,N-diethyl-2-oxoacetamide
CID 5302284
N-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methyl]-1-(4-methylphenyl)methanamine
CID 124816345
5-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 3906017

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 21379981) is 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12.
What is the InChIKey of 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is HOHFVYMEWUBPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c1-13-20(23(31)28-26-13)22(21-14(2)27-29-24(21)32)18-12-30(19-6-4-3-5-17(18)19)11-15-7-9-16(25)10-8-15/h3-10,12,22H,11H2,1-2H3,(H2,26,28,31)(H2,27,29,32).
What are the key properties of 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one has a molecular weight of 447.93 g/mol, XLogP of 4.17, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(4-chlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 21379981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).