N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine

C11H12ClF3N6O2 — CID 4767672

IUPACN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClF3N6O2/c1-6-8(12)9(11(13,14)15)19-20(6)4-2-3-16-10-7(21(22)23)5-17-18-10/h5H,2-4H2,1H3,(H2,16,17,18)
InChIKeyUQUADTNWUBKKCL-UHFFFAOYSA-N
MW352.70 g/mol
LogP3.00
Rot. Bonds6

About N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine

N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine (PubChem CID 4767672) has the molecular formula C11H12ClF3N6O2 and a molecular weight of 352.70 g/mol. Its IUPAC name is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine.

Molecular Properties

Compound NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine
PubChem CID4767672
Molecular FormulaC11H12ClF3N6O2
Molecular Weight352.70 g/mol
Exact Mass352.07
IUPAC NameN-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine
SMILESCc1c(Cl)c(C(F)(F)F)nn1CCCNc1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClF3N6O2/c1-6-8(12)9(11(13,14)15)19-20(6)4-2-3-16-10-7(21(22)23)5-17-18-10/h5H,2-4H2,1H3,(H2,16,17,18)
InChIKeyUQUADTNWUBKKCL-UHFFFAOYSA-N
XLogP3.00
TPSA101.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.70
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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
3-(3,5-Dimethylpyrazol-1-yl)-4-nitro-pyrazole
CID 12560578
3-(3,5-Di-methyl-4-nitropyrazol-1-yl)-4-nitropyrazole
CID 12996048
[3-(5-Methylpyrazolyl)propyl](4-nitropyrazol-5-yl)amine
CID 4767668
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-nitro-1H-pyrazol-5-amine
CID 4767618
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazol-3-amine
CID 103080170

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine?
The IUPAC name of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine (CID 4767672) is N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine.
What is the SMILES notation for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine?
The canonical SMILES for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine is Cc1c(Cl)c(C(F)(F)F)nn1CCCNc1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine?
The InChIKey is UQUADTNWUBKKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N6O2/c1-6-8(12)9(11(13,14)15)19-20(6)4-2-3-16-10-7(21(22)23)5-17-18-10/h5H,2-4H2,1H3,(H2,16,17,18).
What are the key properties of N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine?
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine has a molecular weight of 352.70 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-nitro-1H-pyrazol-5-amine is sourced from PubChem (CID 4767672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).