(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C26H18Cl2N2O4 — CID 3920556

IUPAC(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C26H18Cl2N2O4/c1-15-23(25(28)30(29-15)13-17-7-3-5-9-20(17)27)26(32)33-14-18-12-22(31)34-21-11-10-16-6-2-4-8-19(16)24(18)21/h2-12H,13-14H2,1H3
InChIKeyHNZSCZMWSADYKL-UHFFFAOYSA-N
MW493.35 g/mol
LogP6.16
Rot. Bonds5

About (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 3920556) has the molecular formula C26H18Cl2N2O4 and a molecular weight of 493.35 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID3920556
Molecular FormulaC26H18Cl2N2O4
Molecular Weight493.35 g/mol
Exact Mass492.06
IUPAC Name(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12
InChIInChI=1S/C26H18Cl2N2O4/c1-15-23(25(28)30(29-15)13-17-7-3-5-9-20(17)27)26(32)33-14-18-12-22(31)34-21-11-10-16-6-2-4-8-19(16)24(18)21/h2-12H,13-14H2,1H3
InChIKeyHNZSCZMWSADYKL-UHFFFAOYSA-N
XLogP6.16
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.35
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3520550
(2,4-dichlorophenyl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3389275
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55404317
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55479239
(3-oxobenzo[f]chromen-1-yl)methyl 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 7954620
(3-oxobenzo[f]chromen-1-yl)methyl 4-methylbenzoate
CID 2628394
[2-(4-methoxyphenyl)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 42988978
(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 42976925
2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4984278
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate
CID 155811843
dibenzofuran-2-yl 1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylate
CID 2469675

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 3920556) is (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1cc(=O)oc2ccc3ccccc3c12.
What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is HNZSCZMWSADYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2N2O4/c1-15-23(25(28)30(29-15)13-17-7-3-5-9-20(17)27)26(32)33-14-18-12-22(31)34-21-11-10-16-6-2-4-8-19(16)24(18)21/h2-12H,13-14H2,1H3.
What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 493.35 g/mol, XLogP of 6.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 3920556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).