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

C13H7ClF4N4O — CID 13127692

IUPACN-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c(C#N)cnn1-c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C13H7ClF4N4O/c1-2-6(23)21-13-5(3-19)4-20-22(13)12-10(17)8(15)7(14)9(16)11(12)18/h4H,2H2,1H3,(H,21,23)
InChIKeyMGKOMIYIPGILNW-UHFFFAOYSA-N
MW346.67 g/mol
LogP3.30
Rot. Bonds3

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

N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide (PubChem CID 13127692) has the molecular formula C13H7ClF4N4O and a molecular weight of 346.67 g/mol. Its IUPAC name is N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide
PubChem CID13127692
Molecular FormulaC13H7ClF4N4O
Molecular Weight346.67 g/mol
Exact Mass346.02
IUPAC NameN-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c(C#N)cnn1-c1c(F)c(F)c(Cl)c(F)c1F
InChIInChI=1S/C13H7ClF4N4O/c1-2-6(23)21-13-5(3-19)4-20-22(13)12-10(17)8(15)7(14)9(16)11(12)18/h4H,2H2,1H3,(H,21,23)
InChIKeyMGKOMIYIPGILNW-UHFFFAOYSA-N
XLogP3.30
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.67
LogP ≤ 53.30
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]propanamide?
The IUPAC name of N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide (CID 13127692) is N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide.
What is the SMILES notation for N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide?
The canonical SMILES for N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide is CCC(=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]propanamide?
The InChIKey is MGKOMIYIPGILNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF4N4O/c1-2-6(23)21-13-5(3-19)4-20-22(13)12-10(17)8(15)7(14)9(16)11(12)18/h4H,2H2,1H3,(H,21,23).
What are the key properties of N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide?
N-[1-(4-chloro-2,3,5,6-tetrafluorophenyl)-4-cyanopyrazol-5-yl]propanamide has a molecular weight of 346.67 g/mol, XLogP of 3.30, 3 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]propanamide is sourced from PubChem (CID 13127692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).