3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide

C28H30N4O3S — CID 24982962

IUPAC3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)c1
InChIInChI=1S/C28H30N4O3S/c1-20-8-10-22(11-9-20)32-19-24(27(30-32)21-5-3-6-23(17-21)34-2)28(33)29-18-25(26-7-4-16-36-26)31-12-14-35-15-13-31/h3-11,16-17,19,25H,12-15,18H2,1-2H3,(H,29,33)
InChIKeyZPWQMLYYGKGJGJ-UHFFFAOYSA-N
MW502.64 g/mol
LogP4.72
Rot. Bonds8

About 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide

3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide (PubChem CID 24982962) has the molecular formula C28H30N4O3S and a molecular weight of 502.64 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide
PubChem CID24982962
Molecular FormulaC28H30N4O3S
Molecular Weight502.64 g/mol
Exact Mass502.20
IUPAC Name3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide
SMILESCOc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)c1
InChIInChI=1S/C28H30N4O3S/c1-20-8-10-22(11-9-20)32-19-24(27(30-32)21-5-3-6-23(17-21)34-2)28(33)29-18-25(26-7-4-16-36-26)31-12-14-35-15-13-31/h3-11,16-17,19,25H,12-15,18H2,1-2H3,(H,29,33)
InChIKeyZPWQMLYYGKGJGJ-UHFFFAOYSA-N
XLogP4.72
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.64
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
The IUPAC name of 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide (CID 24982962) is 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
The canonical SMILES for 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide is COc1cccc(-c2nn(-c3ccc(C)cc3)cc2C(=O)NCC(c2cccs2)N2CCOCC2)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
The InChIKey is ZPWQMLYYGKGJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3S/c1-20-8-10-22(11-9-20)32-19-24(27(30-32)21-5-3-6-23(17-21)34-2)28(33)29-18-25(26-7-4-16-36-26)31-12-14-35-15-13-31/h3-11,16-17,19,25H,12-15,18H2,1-2H3,(H,29,33).
What are the key properties of 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide?
3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide has a molecular weight of 502.64 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-(4-methylphenyl)-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 24982962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).