N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

C22H18ClFN4OS — CID 71795648

IUPACN-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C22H18ClFN4OS/c1-13-20(30-22(26-13)16-5-3-4-6-17(16)23)12-25-21(29)19-11-18(27-28(19)2)14-7-9-15(24)10-8-14/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyDPHWULMLTXMMPM-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.24
Rot. Bonds5

About N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide

N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (PubChem CID 71795648) has the molecular formula C22H18ClFN4OS and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
PubChem CID71795648
Molecular FormulaC22H18ClFN4OS
Molecular Weight440.93 g/mol
Exact Mass440.09
IUPAC NameN-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide
SMILESCc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cc(-c2ccc(F)cc2)nn1C
InChIInChI=1S/C22H18ClFN4OS/c1-13-20(30-22(26-13)16-5-3-4-6-17(16)23)12-25-21(29)19-11-18(27-28(19)2)14-7-9-15(24)10-8-14/h3-11H,12H2,1-2H3,(H,25,29)
InChIKeyDPHWULMLTXMMPM-UHFFFAOYSA-N
XLogP5.24
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide (CID 71795648) is N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is Cc1nc(-c2ccccc2Cl)sc1CNC(=O)c1cc(-c2ccc(F)cc2)nn1C.
What is the InChIKey of N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
The InChIKey is DPHWULMLTXMMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4OS/c1-13-20(30-22(26-13)16-5-3-4-6-17(16)23)12-25-21(29)19-11-18(27-28(19)2)14-7-9-15(24)10-8-14/h3-11H,12H2,1-2H3,(H,25,29).
What are the key properties of N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide?
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide has a molecular weight of 440.93 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-3-(4-fluorophenyl)-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 71795648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).