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

C19H14ClN3O2 — CID 18995246

IUPAC5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one
SMILESO=C(c1ccc(Cl)cc1)n1cc(Cc2cc(=O)[nH][nH]2)c2ccccc21
InChIInChI=1S/C19H14ClN3O2/c20-14-7-5-12(6-8-14)19(25)23-11-13(9-15-10-18(24)22-21-15)16-3-1-2-4-17(16)23/h1-8,10-11H,9H2,(H2,21,22,24)
InChIKeyJHXJVGDRYRMEEY-UHFFFAOYSA-N
MW351.79 g/mol
LogP3.59
Rot. Bonds3

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

5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one (PubChem CID 18995246) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is 5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one
PubChem CID18995246
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Name5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one
SMILESO=C(c1ccc(Cl)cc1)n1cc(Cc2cc(=O)[nH][nH]2)c2ccccc21
InChIInChI=1S/C19H14ClN3O2/c20-14-7-5-12(6-8-14)19(25)23-11-13(9-15-10-18(24)22-21-15)16-3-1-2-4-17(16)23/h1-8,10-11H,9H2,(H2,21,22,24)
InChIKeyJHXJVGDRYRMEEY-UHFFFAOYSA-N
XLogP3.59
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorobenzoyl)indole-3-carboxamide
CID 91690434
[3-(bromomethyl)indol-1-yl]-phenylmethanone
CID 14948482
(2,4-dichlorophenyl)-[3-(hydroxymethyl)indol-1-yl]methanone
CID 91690472
[3-(aminomethyl)indol-1-yl]-phenylmethanone;hydrochloride
CID 12504715
N-[(4-chlorophenyl)methyl]-2-(5-oxo-1,2-dihydropyrazol-3-yl)acetamide
CID 70563287
2-[1-[4-(trifluoromethyl)benzoyl]indol-3-yl]acetic acid
CID 162537823
2-[1-(3-aminobenzoyl)indol-3-yl]acetic acid
CID 19101741
1-(4-propan-2-ylbenzoyl)indole-3-carbonitrile
CID 91689416
(3-tert-butyl-5-chloroindol-1-yl)-phenylmethanone;(3-tert-butylindol-1-yl)-(4-methylphenyl)methanone
CID 161025089
(2-fluorophenyl)-[3-(hydroxymethyl)indol-1-yl]methanone
CID 91690338
[3-(hydroxymethyl)indol-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 91690830
1-(3,4-dichlorobenzoyl)indole-3-carbaldehyde
CID 91690489

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one?
The IUPAC name of 5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one (CID 18995246) is 5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one?
The canonical SMILES for 5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one is O=C(c1ccc(Cl)cc1)n1cc(Cc2cc(=O)[nH][nH]2)c2ccccc21.
What is the InChIKey of 5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one?
The InChIKey is JHXJVGDRYRMEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2/c20-14-7-5-12(6-8-14)19(25)23-11-13(9-15-10-18(24)22-21-15)16-3-1-2-4-17(16)23/h1-8,10-11H,9H2,(H2,21,22,24).
What are the key properties of 5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one?
5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one has a molecular weight of 351.79 g/mol, XLogP of 3.59, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorobenzoyl)indol-3-yl]methyl]-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 18995246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).