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

C24H21Cl2N5O2 — CID 2929846

IUPAC4-[[1-[(3,4-dichlorophenyl)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)c(Cl)c2)c2ccccc12
InChIInChI=1S/C24H21Cl2N5O2/c1-12-20(23(32)29-27-12)22(21-13(2)28-30-24(21)33)16-11-31(19-6-4-3-5-15(16)19)10-14-7-8-17(25)18(26)9-14/h3-9,11,22H,10H2,1-2H3,(H2,27,29,32)(H2,28,30,33)
InChIKeyBFNOZDAIYYYRGE-UHFFFAOYSA-N
MW482.37 g/mol
LogP4.83
Rot. Bonds5

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

4-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (PubChem CID 2929846) has the molecular formula C24H21Cl2N5O2 and a molecular weight of 482.37 g/mol. Its IUPAC name is 4-[[1-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one
PubChem CID2929846
Molecular FormulaC24H21Cl2N5O2
Molecular Weight482.37 g/mol
Exact Mass481.11
IUPAC Name4-[[1-[(3,4-dichlorophenyl)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)c(Cl)c2)c2ccccc12
InChIInChI=1S/C24H21Cl2N5O2/c1-12-20(23(32)29-27-12)22(21-13(2)28-30-24(21)33)16-11-31(19-6-4-3-5-15(16)19)10-14-7-8-17(25)18(26)9-14/h3-9,11,22H,10H2,1-2H3,(H2,27,29,32)(H2,28,30,33)
InChIKeyBFNOZDAIYYYRGE-UHFFFAOYSA-N
XLogP4.83
TPSA102.23 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.37
LogP ≤ 54.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one (CID 2929846) is 4-[[1-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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)c(Cl)c2)c2ccccc12.
What is the InChIKey of 4-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
The InChIKey is BFNOZDAIYYYRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N5O2/c1-12-20(23(32)29-27-12)22(21-13(2)28-30-24(21)33)16-11-31(19-6-4-3-5-15(16)19)10-14-7-8-17(25)18(26)9-14/h3-9,11,22H,10H2,1-2H3,(H2,27,29,32)(H2,28,30,33).
What are the key properties of 4-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-5-methyl-1,2-dihydropyrazol-3-one?
4-[[1-[(3,4-dichlorophenyl)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 482.37 g/mol, XLogP of 4.83, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(3,4-dichlorophenyl)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 2929846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).