dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

C25H19ClN2O3 — CID 2469675

IUPACdibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Oc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C25H19ClN2O3/c1-15-24(16(2)28(27-15)14-17-7-3-5-9-21(17)26)25(29)30-18-11-12-23-20(13-18)19-8-4-6-10-22(19)31-23/h3-13H,14H2,1-2H3
InChIKeyPKVGVHHQIDFAQQ-UHFFFAOYSA-N
MW430.89 g/mol
LogP6.32
Rot. Bonds4

About dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate

dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2469675) has the molecular formula C25H19ClN2O3 and a molecular weight of 430.89 g/mol. Its IUPAC name is dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Namedibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2469675
Molecular FormulaC25H19ClN2O3
Molecular Weight430.89 g/mol
Exact Mass430.11
IUPAC Namedibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Oc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C25H19ClN2O3/c1-15-24(16(2)28(27-15)14-17-7-3-5-9-21(17)26)25(29)30-18-11-12-23-20(13-18)19-8-4-6-10-22(19)31-23/h3-13H,14H2,1-2H3
InChIKeyPKVGVHHQIDFAQQ-UHFFFAOYSA-N
XLogP6.32
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.89
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-chlorophenyl)methyl]-N-(2-methoxydibenzofuran-3-yl)-3,5-dimethylpyrazole-4-carboxamide
CID 4789908
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 2451344
1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2451343
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2478527
[2-(ethylcarbamoylamino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2640008
(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3920556
1-[(2-chlorophenyl)methyl]-N'-(2,5-dimethylfuran-3-carbonyl)-3,5-dimethylpyrazole-4-carbohydrazide
CID 7600649
[2-(azepan-1-yl)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2637295
1-[(2-chlorophenyl)methyl]-N-(2-ethylphenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 8839325
[2-oxo-2-(prop-2-ynylamino)ethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 8843059
[2-(2-ethylanilino)-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 30388263
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 35988139

Frequently Asked Questions

What is the IUPAC name of dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate (CID 2469675) is dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)Oc1ccc2oc3ccccc3c2c1.
What is the InChIKey of dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is PKVGVHHQIDFAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClN2O3/c1-15-24(16(2)28(27-15)14-17-7-3-5-9-21(17)26)25(29)30-18-11-12-23-20(13-18)19-8-4-6-10-22(19)31-23/h3-13H,14H2,1-2H3.
What are the key properties of dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate?
dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 430.89 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2469675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).