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

C15H16ClF3N6O3 — CID 4772786

IUPAC2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
SMILESCC(C(=O)NCCn1cc([N+](=O)[O-])cn1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C15H16ClF3N6O3/c1-8(14(26)20-4-5-23-7-10(6-21-23)25(27)28)24-12(9-2-3-9)11(16)13(22-24)15(17,18)19/h6-9H,2-5H2,1H3,(H,20,26)
InChIKeyHMMSGBCJKJVIAF-UHFFFAOYSA-N
MW420.78 g/mol
LogP2.91
Rot. Bonds7

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

2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide (PubChem CID 4772786) has the molecular formula C15H16ClF3N6O3 and a molecular weight of 420.78 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
PubChem CID4772786
Molecular FormulaC15H16ClF3N6O3
Molecular Weight420.78 g/mol
Exact Mass420.09
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
SMILESCC(C(=O)NCCn1cc([N+](=O)[O-])cn1)n1nc(C(F)(F)F)c(Cl)c1C1CC1
InChIInChI=1S/C15H16ClF3N6O3/c1-8(14(26)20-4-5-23-7-10(6-21-23)25(27)28)24-12(9-2-3-9)11(16)13(22-24)15(17,18)19/h6-9H,2-5H2,1H3,(H,20,26)
InChIKeyHMMSGBCJKJVIAF-UHFFFAOYSA-N
XLogP2.91
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.78
LogP ≤ 52.91
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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Related Compounds

3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[(2-methylpyrazol-3-yl)methyl]propanamide
CID 4770840
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-(4-nitro-1H-pyrazol-1-yl)ethyl]acetamide
CID 4768712
4-chloro-5-cyclopropyl-1-[1-methyl-2-oxo-2-(1H-pyrazol-1-yl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 4769344
4-({2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoyl}amino)-1-methyl-1H-pyrazole-5-carboxamide
CID 4769587
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
CID 4770349
4-Chloro-5-cyclopropyl-N-(1,5-dimethyl-1H-pyrazol-4-yl)-alpha-methyl-3-(trifluoromethyl)-1H-pyrazole-1-acetamide
CID 4770620
N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-1-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 17020721
N-[3-(4-nitro-1H-pyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)-5,6-dihydrocyclopenta[c]pyrazol-1(4H)-yl]butanamide
CID 19590993
(2S)-2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(1,5-dimethylpyrazol-4-yl)propanamide
CID 2170939
3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]propanamide
CID 4768616
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]acetamide
CID 4768843
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide
CID 4769294

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide (CID 4772786) is 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide is CC(C(=O)NCCn1cc([N+](=O)[O-])cn1)n1nc(C(F)(F)F)c(Cl)c1C1CC1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
The InChIKey is HMMSGBCJKJVIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF3N6O3/c1-8(14(26)20-4-5-23-7-10(6-21-23)25(27)28)24-12(9-2-3-9)11(16)13(22-24)15(17,18)19/h6-9H,2-5H2,1H3,(H,20,26).
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide?
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide has a molecular weight of 420.78 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide is sourced from PubChem (CID 4772786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).