2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide

C15H11ClF3N5O3 — CID 19532052

IUPAC2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C15H11ClF3N5O3/c1-7-12(16)13(15(17,18)19)22-23(7)8(2)14(25)21-11-4-3-10(24(26)27)5-9(11)6-20/h3-5,8H,1-2H3,(H,21,25)
InChIKeyBGHADMQVZJRANQ-UHFFFAOYSA-N
MW401.73 g/mol
LogP3.84
Rot. Bonds4

About 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide (PubChem CID 19532052) has the molecular formula C15H11ClF3N5O3 and a molecular weight of 401.73 g/mol. Its IUPAC name is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
PubChem CID19532052
Molecular FormulaC15H11ClF3N5O3
Molecular Weight401.73 g/mol
Exact Mass401.05
IUPAC Name2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C15H11ClF3N5O3/c1-7-12(16)13(15(17,18)19)22-23(7)8(2)14(25)21-11-4-3-10(24(26)27)5-9(11)6-20/h3-5,8H,1-2H3,(H,21,25)
InChIKeyBGHADMQVZJRANQ-UHFFFAOYSA-N
XLogP3.84
TPSA113.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.73
LogP ≤ 53.84
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'}

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Related Compounds

2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-nitrophenyl)propanamide
CID 19531941
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 19532473
4-chloro-N-(2-cyano-4-nitrophenyl)-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 19481744
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)propanamide
CID 19531974
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]propanamide
CID 19531915
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]propanamide
CID 19531909
N-(2-cyano-4-nitrophenyl)-2-(6-oxopyridazin-1-yl)propanamide
CID 121079737
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]propanamide
CID 19531914
N-(2-cyano-4-nitrophenyl)-2-[3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]propanamide
CID 90517992
(2S)-N-(4-acetylphenyl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 39854340
N-(2-cyano-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)propanamide
CID 19534572
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)propanamide
CID 19531870

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide?
The IUPAC name of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide (CID 19532052) is 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide.
What is the SMILES notation for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide?
The canonical SMILES for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide is Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide?
The InChIKey is BGHADMQVZJRANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5O3/c1-7-12(16)13(15(17,18)19)22-23(7)8(2)14(25)21-11-4-3-10(24(26)27)5-9(11)6-20/h3-5,8H,1-2H3,(H,21,25).
What are the key properties of 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide?
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide has a molecular weight of 401.73 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-cyano-4-nitrophenyl)propanamide is sourced from PubChem (CID 19532052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).