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

C13H14ClF3N6O3 — CID 19281775

IUPAC3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H14ClF3N6O3/c1-8-11(14)12(13(15,16)17)20-22(8)4-2-10(24)18-3-5-21-7-9(6-19-21)23(25)26/h6-7H,2-5H2,1H3,(H,18,24)
InChIKeyVMLANMVSLBWJET-UHFFFAOYSA-N
MW394.74 g/mol
LogP2.17
Rot. Bonds7

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

3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide (PubChem CID 19281775) has the molecular formula C13H14ClF3N6O3 and a molecular weight of 394.74 g/mol. Its IUPAC name is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
PubChem CID19281775
Molecular FormulaC13H14ClF3N6O3
Molecular Weight394.74 g/mol
Exact Mass394.08
IUPAC Name3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCCn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C13H14ClF3N6O3/c1-8-11(14)12(13(15,16)17)20-22(8)4-2-10(24)18-3-5-21-7-9(6-19-21)23(25)26/h6-7H,2-5H2,1H3,(H,18,24)
InChIKeyVMLANMVSLBWJET-UHFFFAOYSA-N
XLogP2.17
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 52.17
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-(4-nitropyrazol-1-yl)ethyl]propanamide?
The IUPAC name of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide (CID 19281775) is 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide.
What is the SMILES notation for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The canonical SMILES for 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide is Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)NCCn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The InChIKey is VMLANMVSLBWJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N6O3/c1-8-11(14)12(13(15,16)17)20-22(8)4-2-10(24)18-3-5-21-7-9(6-19-21)23(25)26/h6-7H,2-5H2,1H3,(H,18,24).
What are the key properties of 3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide has a molecular weight of 394.74 g/mol, XLogP of 2.17, 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-(4-nitropyrazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 19281775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).