2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

C20H14ClN3O3 — CID 1252549

IUPAC2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCc1[nH]n(-c2ccc(Cl)c(C(=O)O)c2)c(=O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C20H14ClN3O3/c1-11-15(8-12-10-22-18-5-3-2-4-14(12)18)19(25)24(23-11)13-6-7-17(21)16(9-13)20(26)27/h2-10,23H,1H3,(H,26,27)
InChIKeyRCAHZCWIKRYMEV-UHFFFAOYSA-N
MW379.80 g/mol
LogP4.08
Rot. Bonds3

About 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid

2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (PubChem CID 1252549) has the molecular formula C20H14ClN3O3 and a molecular weight of 379.80 g/mol. Its IUPAC name is 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
PubChem CID1252549
Molecular FormulaC20H14ClN3O3
Molecular Weight379.80 g/mol
Exact Mass379.07
IUPAC Name2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid
SMILESCc1[nH]n(-c2ccc(Cl)c(C(=O)O)c2)c(=O)c1C=C1C=Nc2ccccc21
InChIInChI=1S/C20H14ClN3O3/c1-11-15(8-12-10-22-18-5-3-2-4-14(12)18)19(25)24(23-11)13-6-7-17(21)16(9-13)20(26)27/h2-10,23H,1H3,(H,26,27)
InChIKeyRCAHZCWIKRYMEV-UHFFFAOYSA-N
XLogP4.08
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.80
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(indol-3-ylidenemethyl)-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 723084
2-(3,4-dimethylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
CID 789590
4-[4-[(E)-indol-3-ylidenemethyl]-5-methyl-3-oxo-1H-pyrazol-2-yl]benzenesulfonic acid
CID 18339050
2-(3-chloro-2-methylphenyl)-4-(indol-3-ylidenemethyl)-5-methyl-1H-pyrazol-3-one
CID 885136
2-(3,4-dimethylphenyl)-3-hydroxy-4-[(Z)-indol-3-ylidenemethyl]-1H-pyrazol-5-one
CID 135432683
3-hydroxy-4-[(E)-indol-3-ylidenemethyl]-2-(4-methylphenyl)-1H-pyrazol-5-one
CID 135927408
4-[(E)-indol-3-ylidenemethyl]-5-methyl-1,2-dihydropyrazol-3-one
CID 22059924
4-benzoyl-2-(3,4-dichlorophenyl)-5-methyl-1H-pyrazol-3-one
CID 140914000
3-(3,4-dichlorophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 137263324
4-(indol-3-ylidenemethyl)-3-methyl-2H-1,2-oxazol-5-one
CID 27868285
2-(2,4-dimethylphenyl)-3-hydroxy-4-(indol-3-ylidenemethyl)-1H-pyrazol-5-one
CID 137172398
4-[(E)-[1-(4-chlorophenyl)-3-methylidene-5-oxopyrazolidin-4-ylidene]methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 2253509

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid (CID 1252549) is 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is Cc1[nH]n(-c2ccc(Cl)c(C(=O)O)c2)c(=O)c1C=C1C=Nc2ccccc21.
What is the InChIKey of 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is RCAHZCWIKRYMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c1-11-15(8-12-10-22-18-5-3-2-4-14(12)18)19(25)24(23-11)13-6-7-17(21)16(9-13)20(26)27/h2-10,23H,1H3,(H,26,27).
What are the key properties of 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid?
2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 379.80 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(indol-3-ylidenemethyl)-5-methyl-3-oxo-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 1252549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).