(7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate

C22H24N2O5 — CID 167898326

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
SMILESCOc1ccc2c(COC(=O)c3cnn(C4CCCCC4)c3C)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O5/c1-14-19(12-23-24(14)16-6-4-3-5-7-16)22(26)28-13-15-10-21(25)29-20-11-17(27-2)8-9-18(15)20/h8-12,16H,3-7,13H2,1-2H3
InChIKeyVJBMQWUSGWPPKR-UHFFFAOYSA-N
MW396.44 g/mol
LogP4.17
Rot. Bonds5

About (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate (PubChem CID 167898326) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
PubChem CID167898326
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
SMILESCOc1ccc2c(COC(=O)c3cnn(C4CCCCC4)c3C)cc(=O)oc2c1
InChIInChI=1S/C22H24N2O5/c1-14-19(12-23-24(14)16-6-4-3-5-7-16)22(26)28-13-15-10-21(25)29-20-11-17(27-2)8-9-18(15)20/h8-12,16H,3-7,13H2,1-2H3
InChIKeyVJBMQWUSGWPPKR-UHFFFAOYSA-N
XLogP4.17
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401
(7-methoxy-2-oxochromen-4-yl)methyl 2-iodobenzoate
CID 3876899
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenoxybenzoate
CID 5205854
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(1-cyclohexyl-5-methylpyrazol-4-yl)-(5-methoxy-1,3-dihydroisoindol-2-yl)methanone
CID 166241214
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanylpyridine-3-carboxylate
CID 5197110
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29486899
(7-acetamido-2-oxochromen-4-yl)methyl 1-cyclopropyl-5-methoxy-2-methylindole-3-carboxylate
CID 16603170
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(7-methoxy-2-oxochromen-4-yl)methyl 2-ethoxypyridine-3-carboxylate
CID 4027480

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate (CID 167898326) is (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate is COc1ccc2c(COC(=O)c3cnn(C4CCCCC4)c3C)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate?
The InChIKey is VJBMQWUSGWPPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-14-19(12-23-24(14)16-6-4-3-5-7-16)22(26)28-13-15-10-21(25)29-20-11-17(27-2)8-9-18(15)20/h8-12,16H,3-7,13H2,1-2H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate has a molecular weight of 396.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 167898326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).