N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide

C22H18ClFN4OS — CID 53045308

IUPACN-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H18ClFN4OS/c1-13-17(11-21(29)25-19-6-4-3-5-18(19)23)14(2)28(27-13)22-26-20(12-30-22)15-7-9-16(24)10-8-15/h3-10,12H,11H2,1-2H3,(H,25,29)
InChIKeyXKCBTNYVLJQMBP-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.59
Rot. Bonds5

About N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide

N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide (PubChem CID 53045308) has the molecular formula C22H18ClFN4OS and a molecular weight of 440.93 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide
PubChem CID53045308
Molecular FormulaC22H18ClFN4OS
Molecular Weight440.93 g/mol
Exact Mass440.09
IUPAC NameN-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide
SMILESCc1nn(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1CC(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H18ClFN4OS/c1-13-17(11-21(29)25-19-6-4-3-5-18(19)23)14(2)28(27-13)22-26-20(12-30-22)15-7-9-16(24)10-8-15/h3-10,12H,11H2,1-2H3,(H,25,29)
InChIKeyXKCBTNYVLJQMBP-UHFFFAOYSA-N
XLogP5.59
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 ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide?
The IUPAC name of N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide (CID 53045308) is N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide?
The canonical SMILES for N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide is Cc1nn(-c2nc(-c3ccc(F)cc3)cs2)c(C)c1CC(=O)Nc1ccccc1Cl.
What is the InChIKey of N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide?
The InChIKey is XKCBTNYVLJQMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN4OS/c1-13-17(11-21(29)25-19-6-4-3-5-18(19)23)14(2)28(27-13)22-26-20(12-30-22)15-7-9-16(24)10-8-15/h3-10,12H,11H2,1-2H3,(H,25,29).
What are the key properties of N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide?
N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide has a molecular weight of 440.93 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide is sourced from PubChem (CID 53045308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).