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

C14H16ClF3N6O3 — CID 17024385

IUPAC3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C14H16ClF3N6O3/c1-9-7-11(14(16,17)18)20-23(9)5-2-4-19-12(25)3-6-22-8-10(15)13(21-22)24(26)27/h7-8H,2-6H2,1H3,(H,19,25)
InChIKeyVXFGNZWDYIWGCH-UHFFFAOYSA-N
MW408.77 g/mol
LogP2.57
Rot. Bonds8

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

3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (PubChem CID 17024385) has the molecular formula C14H16ClF3N6O3 and a molecular weight of 408.77 g/mol. Its IUPAC name is 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.

Molecular Properties

Compound Name3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
PubChem CID17024385
Molecular FormulaC14H16ClF3N6O3
Molecular Weight408.77 g/mol
Exact Mass408.09
IUPAC Name3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1
InChIInChI=1S/C14H16ClF3N6O3/c1-9-7-11(14(16,17)18)20-23(9)5-2-4-19-12(25)3-6-22-8-10(15)13(21-22)24(26)27/h7-8H,2-6H2,1H3,(H,19,25)
InChIKeyVXFGNZWDYIWGCH-UHFFFAOYSA-N
XLogP2.57
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-3-nitro-1H-pyrazol-1-yl)-N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]propanamide
CID 19585384
N'-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoyl]-3-(3-nitropyrazol-1-yl)propanehydrazide
CID 4765831
3-[4-chloro-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-N-[3-(5-methyl-1H-pyrazol-1-yl)propyl]propanamide
CID 17021840
N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}-3-(3-nitro-1H-pyrazol-1-yl)propanamide
CID 4769698
3-(4-chloro-3-nitro-1H-pyrazol-1-yl)-N-{3-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}propanamide
CID 4770279
N-[3-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-3-(3-nitropyrazol-1-yl)propanamide
CID 4770369
3-(5-methyl-4-nitro-1H-pyrazol-1-yl)-N-{3-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propyl}propanamide
CID 4867240
3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(4-nitropyrazol-1-yl)ethyl]propanamide
CID 19281775
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19283141
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]acetamide
CID 19283150
N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19283163
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]propanamide
CID 19283166

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The IUPAC name of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide (CID 17024385) is 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide.
What is the SMILES notation for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The canonical SMILES for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)CCn1cc(Cl)c([N+](=O)[O-])n1.
What is the InChIKey of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
The InChIKey is VXFGNZWDYIWGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N6O3/c1-9-7-11(14(16,17)18)20-23(9)5-2-4-19-12(25)3-6-22-8-10(15)13(21-22)24(26)27/h7-8H,2-6H2,1H3,(H,19,25).
What are the key properties of 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide?
3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide has a molecular weight of 408.77 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-nitropyrazol-1-yl)-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]propanamide is sourced from PubChem (CID 17024385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).