N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide

C22H16Cl2FN3OS — CID 3660257

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1cc(-c2cccs2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H16Cl2FN3OS/c23-15-4-3-14(18(24)12-15)9-10-26-22(29)20-13-19(21-2-1-11-30-21)27-28(20)17-7-5-16(25)6-8-17/h1-8,11-13H,9-10H2,(H,26,29)
InChIKeyDHVNSNKUGVZUKM-UHFFFAOYSA-N
MW460.36 g/mol
LogP6.02
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide

N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 3660257) has the molecular formula C22H16Cl2FN3OS and a molecular weight of 460.36 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID3660257
Molecular FormulaC22H16Cl2FN3OS
Molecular Weight460.36 g/mol
Exact Mass459.04
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1Cl)c1cc(-c2cccs2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H16Cl2FN3OS/c23-15-4-3-14(18(24)12-15)9-10-26-22(29)20-13-19(21-2-1-11-30-21)27-28(20)17-7-5-16(25)6-8-17/h1-8,11-13H,9-10H2,(H,26,29)
InChIKeyDHVNSNKUGVZUKM-UHFFFAOYSA-N
XLogP6.02
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide (CID 3660257) is N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is O=C(NCCc1ccc(Cl)cc1Cl)c1cc(-c2cccs2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is DHVNSNKUGVZUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3OS/c23-15-4-3-14(18(24)12-15)9-10-26-22(29)20-13-19(21-2-1-11-30-21)27-28(20)17-7-5-16(25)6-8-17/h1-8,11-13H,9-10H2,(H,26,29).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide?
N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 460.36 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-1-(4-fluorophenyl)-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 3660257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).