N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide

C14H10F3N5O3 — CID 13127624

IUPACN-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3N5O3/c1-2-12(23)20-13-8(6-18)7-19-21(13)10-4-3-9(14(15,16)17)5-11(10)22(24)25/h3-5,7H,2H2,1H3,(H,20,23)
InChIKeyWRWUDZGIYNQWLK-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.02
Rot. Bonds4

About N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide

N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide (PubChem CID 13127624) has the molecular formula C14H10F3N5O3 and a molecular weight of 353.26 g/mol. Its IUPAC name is N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide.

Molecular Properties

Compound NameN-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide
PubChem CID13127624
Molecular FormulaC14H10F3N5O3
Molecular Weight353.26 g/mol
Exact Mass353.07
IUPAC NameN-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide
SMILESCCC(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10F3N5O3/c1-2-12(23)20-13-8(6-18)7-19-21(13)10-4-3-9(14(15,16)17)5-11(10)22(24)25/h3-5,7H,2H2,1H3,(H,20,23)
InChIKeyWRWUDZGIYNQWLK-UHFFFAOYSA-N
XLogP3.02
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide?
The IUPAC name of N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide (CID 13127624) is N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide.
What is the SMILES notation for N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide?
The canonical SMILES for N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide is CCC(=O)Nc1c(C#N)cnn1-c1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide?
The InChIKey is WRWUDZGIYNQWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O3/c1-2-12(23)20-13-8(6-18)7-19-21(13)10-4-3-9(14(15,16)17)5-11(10)22(24)25/h3-5,7H,2H2,1H3,(H,20,23).
What are the key properties of N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide?
N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide has a molecular weight of 353.26 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-1-[2-nitro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanamide is sourced from PubChem (CID 13127624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).