N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide

C12H9ClF3N3O — CID 57083067

IUPACN-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O/c1-7-6-19(9-4-2-8(13)3-5-9)18-10(7)17-11(20)12(14,15)16/h2-6H,1H3,(H,17,18,20)
InChIKeyVDZKCQQGMRJCIN-UHFFFAOYSA-N
MW303.67 g/mol
LogP3.33
Rot. Bonds2

About N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide

N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 57083067) has the molecular formula C12H9ClF3N3O and a molecular weight of 303.67 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide
PubChem CID57083067
Molecular FormulaC12H9ClF3N3O
Molecular Weight303.67 g/mol
Exact Mass303.04
IUPAC NameN-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide
SMILESCc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C(F)(F)F
InChIInChI=1S/C12H9ClF3N3O/c1-7-6-19(9-4-2-8(13)3-5-9)18-10(7)17-11(20)12(14,15)16/h2-6H,1H3,(H,17,18,20)
InChIKeyVDZKCQQGMRJCIN-UHFFFAOYSA-N
XLogP3.33
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.67
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Bay 73-6691
CID 135541419
BAY 73-6691 racemate
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CID 2808768
N-(1-Phenyl-1H-pyrazol-3-yl)acetamide
CID 594242
N-(4-chlorophenyl)-N'-(1-methyl-1H-pyrazol-3-yl)urea
CID 2807713
1-(2-Chlorophenyl)-1,5-dihydro-6-((2S)-3,3,3-trifluoro-2-methylpropyl)-4H-pyrazolo(3,4-d)pyrimidin-4-one
CID 135566505
1-(4-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
CID 135465285
5-butyl-1-(4-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
CID 3241247
N-[1-(2-chloro-6-fluorobenzyl)-1H-pyrazol-3-yl]acetamide
CID 1247534
N-[2-(4-chlorophenyl)pyrazol-3-yl]-2-methoxyacetamide
CID 71993390
2-cyano-N-[1-(3,4-dichlorophenyl)pyrazol-3-yl]acetamide
CID 155568071
3-amino-N-(3-chloro-4-fluorophenyl)-1-methylpyrazole-4-carboxamide
CID 2799569

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide (CID 57083067) is N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide is Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide?
The InChIKey is VDZKCQQGMRJCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O/c1-7-6-19(9-4-2-8(13)3-5-9)18-10(7)17-11(20)12(14,15)16/h2-6H,1H3,(H,17,18,20).
What are the key properties of N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide?
N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 303.67 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-4-methylpyrazol-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 57083067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).