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

C14H16ClF3N6O3 — CID 19283167

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C14H16ClF3N6O3/c1-8-7-10(24(26)27)20-22(8)6-4-19-11(25)3-5-23-9(2)12(15)13(21-23)14(16,17)18/h7H,3-6H2,1-2H3,(H,19,25)
InChIKeyRNSMCFTZIISLJB-UHFFFAOYSA-N
MW408.77 g/mol
LogP2.48
Rot. Bonds7

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide (PubChem CID 19283167) has the molecular formula C14H16ClF3N6O3 and a molecular weight of 408.77 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
PubChem CID19283167
Molecular FormulaC14H16ClF3N6O3
Molecular Weight408.77 g/mol
Exact Mass408.09
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C
InChIInChI=1S/C14H16ClF3N6O3/c1-8-7-10(24(26)27)20-22(8)6-4-19-11(25)3-5-23-9(2)12(15)13(21-23)14(16,17)18/h7H,3-6H2,1-2H3,(H,19,25)
InChIKeyRNSMCFTZIISLJB-UHFFFAOYSA-N
XLogP2.48
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide (CID 19283167) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)CCn1nc(C(F)(F)F)c(Cl)c1C.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide?
The InChIKey is RNSMCFTZIISLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N6O3/c1-8-7-10(24(26)27)20-22(8)6-4-19-11(25)3-5-23-9(2)12(15)13(21-23)14(16,17)18/h7H,3-6H2,1-2H3,(H,19,25).
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide has a molecular weight of 408.77 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 19283167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).