5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one

C34H27N5O4S — CID 138982727

IUPAC5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(CCc2[nH]n(-c3ccccc3)c(=O)c2-c2cc(C)nn2-c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C34H27N5O4S/c1-21-18-29(39(36-21)34-35-28(20-44-34)26-19-23-8-6-7-11-30(23)43-33(26)41)31-27(17-14-22-12-15-25(42-2)16-13-22)37-38(32(31)40)24-9-4-3-5-10-24/h3-13,15-16,18-20,37H,14,17H2,1-2H3
InChIKeyLRKWFVQGJDRRCN-UHFFFAOYSA-N
MW601.69 g/mol
LogP6.35
Rot. Bonds8

About 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one

5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one (PubChem CID 138982727) has the molecular formula C34H27N5O4S and a molecular weight of 601.69 g/mol. Its IUPAC name is 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one
PubChem CID138982727
Molecular FormulaC34H27N5O4S
Molecular Weight601.69 g/mol
Exact Mass601.18
IUPAC Name5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one
SMILESCOc1ccc(CCc2[nH]n(-c3ccccc3)c(=O)c2-c2cc(C)nn2-c2nc(-c3cc4ccccc4oc3=O)cs2)cc1
InChIInChI=1S/C34H27N5O4S/c1-21-18-29(39(36-21)34-35-28(20-44-34)26-19-23-8-6-7-11-30(23)43-33(26)41)31-27(17-14-22-12-15-25(42-2)16-13-22)37-38(32(31)40)24-9-4-3-5-10-24/h3-13,15-16,18-20,37H,14,17H2,1-2H3
InChIKeyLRKWFVQGJDRRCN-UHFFFAOYSA-N
XLogP6.35
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one?
The IUPAC name of 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one (CID 138982727) is 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one is COc1ccc(CCc2[nH]n(-c3ccccc3)c(=O)c2-c2cc(C)nn2-c2nc(-c3cc4ccccc4oc3=O)cs2)cc1.
What is the InChIKey of 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one?
The InChIKey is LRKWFVQGJDRRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27N5O4S/c1-21-18-29(39(36-21)34-35-28(20-44-34)26-19-23-8-6-7-11-30(23)43-33(26)41)31-27(17-14-22-12-15-25(42-2)16-13-22)37-38(32(31)40)24-9-4-3-5-10-24/h3-13,15-16,18-20,37H,14,17H2,1-2H3.
What are the key properties of 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one?
5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one has a molecular weight of 601.69 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methoxyphenyl)ethyl]-4-[5-methyl-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]pyrazol-3-yl]-2-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 138982727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).