(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

C21H15ClN4O6 — CID 46606272

IUPAC(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H15ClN4O6/c1-12-15(19(22)25(23-12)13-6-3-2-4-7-13)11-32-17(27)10-24-20(28)14-8-5-9-16(26(30)31)18(14)21(24)29/h2-9H,10-11H2,1H3
InChIKeyKKWXISUTUXMANP-UHFFFAOYSA-N
MW454.83 g/mol
LogP3.08
Rot. Bonds6

About (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate

(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (PubChem CID 46606272) has the molecular formula C21H15ClN4O6 and a molecular weight of 454.83 g/mol. Its IUPAC name is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
PubChem CID46606272
Molecular FormulaC21H15ClN4O6
Molecular Weight454.83 g/mol
Exact Mass454.07
IUPAC Name(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
SMILESCc1nn(-c2ccccc2)c(Cl)c1COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H15ClN4O6/c1-12-15(19(22)25(23-12)13-6-3-2-4-7-13)11-32-17(27)10-24-20(28)14-8-5-9-16(26(30)31)18(14)21(24)29/h2-9H,10-11H2,1H3
InChIKeyKKWXISUTUXMANP-UHFFFAOYSA-N
XLogP3.08
TPSA124.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.83
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate (CID 46606272) is (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is Cc1nn(-c2ccccc2)c(Cl)c1COC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is KKWXISUTUXMANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O6/c1-12-15(19(22)25(23-12)13-6-3-2-4-7-13)11-32-17(27)10-24-20(28)14-8-5-9-16(26(30)31)18(14)21(24)29/h2-9H,10-11H2,1H3.
What are the key properties of (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate?
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 454.83 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 46606272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).