(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate

C30H26N2O4 — CID 4654848

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)c2cc1C(C)C
InChIInChI=1S/C30H26N2O4/c1-19(2)24-16-25-22(15-28(33)36-27(25)14-20(24)3)18-35-30(34)26-17-32(23-12-8-5-9-13-23)31-29(26)21-10-6-4-7-11-21/h4-17,19H,18H2,1-3H3
InChIKeyCLWSIIKOHHZQOW-UHFFFAOYSA-N
MW478.55 g/mol
LogP6.43
Rot. Bonds6

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate (PubChem CID 4654848) has the molecular formula C30H26N2O4 and a molecular weight of 478.55 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
PubChem CID4654848
Molecular FormulaC30H26N2O4
Molecular Weight478.55 g/mol
Exact Mass478.19
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
SMILESCc1cc2oc(=O)cc(COC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)c2cc1C(C)C
InChIInChI=1S/C30H26N2O4/c1-19(2)24-16-25-22(15-28(33)36-27(25)14-20(24)3)18-35-30(34)26-17-32(23-12-8-5-9-13-23)31-29(26)21-10-6-4-7-11-21/h4-17,19H,18H2,1-3H3
InChIKeyCLWSIIKOHHZQOW-UHFFFAOYSA-N
XLogP6.43
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 5039598
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 4002009
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-oxoquinazolin-3-yl)acetate
CID 7995089
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-methyl-2-nitrobenzoate
CID 4647047
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 5228003
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-benzamido-3-hydroxypropanoate
CID 55884948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 42969585

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate (CID 4654848) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate is Cc1cc2oc(=O)cc(COC(=O)c3cn(-c4ccccc4)nc3-c3ccccc3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate?
The InChIKey is CLWSIIKOHHZQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4/c1-19(2)24-16-25-22(15-28(33)36-27(25)14-20(24)3)18-35-30(34)26-17-32(23-12-8-5-9-13-23)31-29(26)21-10-6-4-7-11-21/h4-17,19H,18H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate has a molecular weight of 478.55 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 1,3-diphenylpyrazole-4-carboxylate is sourced from PubChem (CID 4654848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).