2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide

C18H23ClFN3O — CID 25107012

IUPAC2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
SMILESCc1nn(C(C)(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C18H23ClFN3O/c1-11-15(12(2)23(22-11)18(3,4)5)9-17(24)21-10-13-6-7-14(20)8-16(13)19/h6-8H,9-10H2,1-5H3,(H,21,24)
InChIKeyGXXAARCZUCJHQV-UHFFFAOYSA-N
MW351.85 g/mol
LogP3.91
Rot. Bonds4

About 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide

2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide (PubChem CID 25107012) has the molecular formula C18H23ClFN3O and a molecular weight of 351.85 g/mol. Its IUPAC name is 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
PubChem CID25107012
Molecular FormulaC18H23ClFN3O
Molecular Weight351.85 g/mol
Exact Mass351.15
IUPAC Name2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
SMILESCc1nn(C(C)(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl
InChIInChI=1S/C18H23ClFN3O/c1-11-15(12(2)23(22-11)18(3,4)5)9-17(24)21-10-13-6-7-14(20)8-16(13)19/h6-8H,9-10H2,1-5H3,(H,21,24)
InChIKeyGXXAARCZUCJHQV-UHFFFAOYSA-N
XLogP3.91
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.85
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide (CID 25107012) is 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide is Cc1nn(C(C)(C)C)c(C)c1CC(=O)NCc1ccc(F)cc1Cl.
What is the InChIKey of 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
The InChIKey is GXXAARCZUCJHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFN3O/c1-11-15(12(2)23(22-11)18(3,4)5)9-17(24)21-10-13-6-7-14(20)8-16(13)19/h6-8H,9-10H2,1-5H3,(H,21,24).
What are the key properties of 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide has a molecular weight of 351.85 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-N-[(2-chloro-4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 25107012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).