(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C24H21ClN2O5 — CID 42976925

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCOc1ccc2c(COC(=O)c3c(C)nn(Cc4ccc(C)cc4)c3Cl)cc(=O)oc2c1
InChIInChI=1S/C24H21ClN2O5/c1-14-4-6-16(7-5-14)12-27-23(25)22(15(2)26-27)24(29)31-13-17-10-21(28)32-20-11-18(30-3)8-9-19(17)20/h4-11H,12-13H2,1-3H3
InChIKeyYSOZGARQSCISAA-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.67
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 42976925) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID42976925
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCOc1ccc2c(COC(=O)c3c(C)nn(Cc4ccc(C)cc4)c3Cl)cc(=O)oc2c1
InChIInChI=1S/C24H21ClN2O5/c1-14-4-6-16(7-5-14)12-27-23(25)22(15(2)26-27)24(29)31-13-17-10-21(28)32-20-11-18(30-3)8-9-19(17)20/h4-11H,12-13H2,1-3H3
InChIKeyYSOZGARQSCISAA-UHFFFAOYSA-N
XLogP4.67
TPSA83.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.67
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 3-benzyl-4-oxophthalazine-1-carboxylate
CID 42973144
(7-methoxy-2-oxochromen-4-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5033244
(7-methoxy-2-oxochromen-4-yl)methyl 2,4-dimethylbenzoate
CID 7796060
(2-fluorophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355685
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3520550
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
(7-methoxy-2-oxochromen-4-yl)methyl (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 6061968
(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3920556
(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3911944
(7-methoxy-2-oxochromen-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080676
(2-nitrophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690844
(7-methoxy-2-oxochromen-4-yl)methyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4802061

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 42976925) is (7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is COc1ccc2c(COC(=O)c3c(C)nn(Cc4ccc(C)cc4)c3Cl)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is YSOZGARQSCISAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-14-4-6-16(7-5-14)12-27-23(25)22(15(2)26-27)24(29)31-13-17-10-21(28)32-20-11-18(30-3)8-9-19(17)20/h4-11H,12-13H2,1-3H3.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 452.89 g/mol, XLogP of 4.67, 6 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 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 42976925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).