N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide

C12H5ClF4N4O — CID 13127679

IUPACN-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C#N)cnn1-c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C12H5ClF4N4O/c1-4(22)20-12-5(2-18)3-19-21(12)11-9(16)7(14)6(13)8(15)10(11)17/h3H,1H3,(H,20,22)
InChIKeyYWFLYUHPLHIQHX-UHFFFAOYSA-N
MW332.64 g/mol
LogP2.91
Rot. Bonds2

About N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide

N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide (PubChem CID 13127679) has the molecular formula C12H5ClF4N4O and a molecular weight of 332.64 g/mol. Its IUPAC name is N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide
PubChem CID13127679
Molecular FormulaC12H5ClF4N4O
Molecular Weight332.64 g/mol
Exact Mass332.01
IUPAC NameN-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide
SMILESCC(=O)Nc1c(C#N)cnn1-c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C12H5ClF4N4O/c1-4(22)20-12-5(2-18)3-19-21(12)11-9(16)7(14)6(13)8(15)10(11)17/h3H,1H3,(H,20,22)
InChIKeyYWFLYUHPLHIQHX-UHFFFAOYSA-N
XLogP2.91
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide?
The IUPAC name of N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide (CID 13127679) is N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide.
What is the SMILES notation for N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide?
The canonical SMILES for N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide is CC(=O)Nc1c(C#N)cnn1-c1c(F)c(F)c(Cl)c(F)c1F.
What is the InChIKey of N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide?
The InChIKey is YWFLYUHPLHIQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5ClF4N4O/c1-4(22)20-12-5(2-18)3-19-21(12)11-9(16)7(14)6(13)8(15)10(11)17/h3H,1H3,(H,20,22).
What are the key properties of N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide?
N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide has a molecular weight of 332.64 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]acetamide is sourced from PubChem (CID 13127679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).