5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide

C28H22Cl2N4O2S — CID 44592601

IUPAC5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(CO)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3-c3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C28H22Cl2N4O2S/c1-17-4-6-18(7-5-17)24(16-35)32-28(36)27-11-10-26(37-27)25-14-23(19-3-2-12-31-15-19)33-34(25)20-8-9-21(29)22(30)13-20/h2-15,24,35H,16H2,1H3,(H,32,36)
InChIKeyULCOCZZOWVFNDO-UHFFFAOYSA-N
MW549.48 g/mol
LogP6.74
Rot. Bonds7

About 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide

5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide (PubChem CID 44592601) has the molecular formula C28H22Cl2N4O2S and a molecular weight of 549.48 g/mol. Its IUPAC name is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide
PubChem CID44592601
Molecular FormulaC28H22Cl2N4O2S
Molecular Weight549.48 g/mol
Exact Mass548.08
IUPAC Name5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide
SMILESCc1ccc(C(CO)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3-c3ccc(Cl)c(Cl)c3)s2)cc1
InChIInChI=1S/C28H22Cl2N4O2S/c1-17-4-6-18(7-5-17)24(16-35)32-28(36)27-11-10-26(37-27)25-14-23(19-3-2-12-31-15-19)33-34(25)20-8-9-21(29)22(30)13-20/h2-15,24,35H,16H2,1H3,(H,32,36)
InChIKeyULCOCZZOWVFNDO-UHFFFAOYSA-N
XLogP6.74
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide?
The IUPAC name of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide (CID 44592601) is 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide is Cc1ccc(C(CO)NC(=O)c2ccc(-c3cc(-c4cccnc4)nn3-c3ccc(Cl)c(Cl)c3)s2)cc1.
What is the InChIKey of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide?
The InChIKey is ULCOCZZOWVFNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O2S/c1-17-4-6-18(7-5-17)24(16-35)32-28(36)27-11-10-26(37-27)25-14-23(19-3-2-12-31-15-19)33-34(25)20-8-9-21(29)22(30)13-20/h2-15,24,35H,16H2,1H3,(H,32,36).
What are the key properties of 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide?
5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide has a molecular weight of 549.48 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dichlorophenyl)-3-pyridin-3-ylpyrazol-5-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 44592601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).