N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide

C12H10F3N3O — CID 68643541

IUPACN-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(Cc2c(F)ccc(F)c2F)n1
InChIInChI=1S/C12H10F3N3O/c1-7(19)16-11-4-5-18(17-11)6-8-9(13)2-3-10(14)12(8)15/h2-5H,6H2,1H3,(H,16,17,19)
InChIKeyALPIOQLYQATOIZ-UHFFFAOYSA-N
MW269.23 g/mol
LogP2.31
Rot. Bonds3

About N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide

N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 68643541) has the molecular formula C12H10F3N3O and a molecular weight of 269.23 g/mol. Its IUPAC name is N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID68643541
Molecular FormulaC12H10F3N3O
Molecular Weight269.23 g/mol
Exact Mass269.08
IUPAC NameN-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide
SMILESCC(=O)Nc1ccn(Cc2c(F)ccc(F)c2F)n1
InChIInChI=1S/C12H10F3N3O/c1-7(19)16-11-4-5-18(17-11)6-8-9(13)2-3-10(14)12(8)15/h2-5H,6H2,1H3,(H,16,17,19)
InChIKeyALPIOQLYQATOIZ-UHFFFAOYSA-N
XLogP2.31
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
2-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19286661
4-chloro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286680
N-[1-(2-hydroxyethyl)pyrazol-3-yl]acetamide
CID 141183209
N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]cyclohexanecarboxamide
CID 19286658
4-phenyl-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286615
4-ethoxy-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286726
N-[1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]acetamide
CID 68643513
1-(difluoromethyl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19286548
2-(4-bromopyrazol-1-yl)-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 19286595
3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286430
N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]acetamide
CID 19398605

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide (CID 68643541) is N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide is CC(=O)Nc1ccn(Cc2c(F)ccc(F)c2F)n1.
What is the InChIKey of N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is ALPIOQLYQATOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O/c1-7(19)16-11-4-5-18(17-11)6-8-9(13)2-3-10(14)12(8)15/h2-5H,6H2,1H3,(H,16,17,19).
What are the key properties of N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide?
N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 269.23 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,3,6-trifluorophenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 68643541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).