2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C22H17Cl2N3O4 — CID 4984278

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H17Cl2N3O4/c1-13-18(19(24)27(25-13)12-14-6-2-5-9-17(14)23)22(30)31-11-10-26-20(28)15-7-3-4-8-16(15)21(26)29/h2-9H,10-12H2,1H3
InChIKeyLTBFVFBXUJGDJY-UHFFFAOYSA-N
MW458.30 g/mol
LogP4.00
Rot. Bonds6

About 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 4984278) has the molecular formula C22H17Cl2N3O4 and a molecular weight of 458.30 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID4984278
Molecular FormulaC22H17Cl2N3O4
Molecular Weight458.30 g/mol
Exact Mass457.06
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H17Cl2N3O4/c1-13-18(19(24)27(25-13)12-14-6-2-5-9-17(14)23)22(30)31-11-10-26-20(28)15-7-3-4-8-16(15)21(26)29/h2-9H,10-12H2,1H3
InChIKeyLTBFVFBXUJGDJY-UHFFFAOYSA-N
XLogP4.00
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55479239
(2,4-dichlorophenyl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3389275
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
[2-(4-methoxyphenyl)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 42988978
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853228
5-chloro-1-[(2-chlorophenyl)methyl]-N,N-diethyl-3-methylpyrazole-4-carboxamide
CID 78777250
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 36594051
[2-(3-methylanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853237
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55404317
(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3920556
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3520550

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 4984278) is 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is LTBFVFBXUJGDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O4/c1-13-18(19(24)27(25-13)12-14-6-2-5-9-17(14)23)22(30)31-11-10-26-20(28)15-7-3-4-8-16(15)21(26)29/h2-9H,10-12H2,1H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 458.30 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 4984278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).