1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine

C10H5Cl2F3N4O2 — CID 19861565

IUPAC1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
SMILESNc1c([N+](=O)[O-])cnn1-c1ccc(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H5Cl2F3N4O2/c11-7-4(10(13,14)15)1-2-5(8(7)12)18-9(16)6(3-17-18)19(20)21/h1-3H,16H2
InChIKeySRCYDBVSSXRVMU-UHFFFAOYSA-N
MW341.08 g/mol
LogP3.69
Rot. Bonds2

About 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine

1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine (PubChem CID 19861565) has the molecular formula C10H5Cl2F3N4O2 and a molecular weight of 341.08 g/mol. Its IUPAC name is 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine.

Molecular Properties

Compound Name1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
PubChem CID19861565
Molecular FormulaC10H5Cl2F3N4O2
Molecular Weight341.08 g/mol
Exact Mass339.97
IUPAC Name1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
SMILESNc1c([N+](=O)[O-])cnn1-c1ccc(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C10H5Cl2F3N4O2/c11-7-4(10(13,14)15)1-2-5(8(7)12)18-9(16)6(3-17-18)19(20)21/h1-3H,16H2
InChIKeySRCYDBVSSXRVMU-UHFFFAOYSA-N
XLogP3.69
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.08
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The IUPAC name of 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine (CID 19861565) is 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine.
What is the SMILES notation for 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The canonical SMILES for 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine is Nc1c([N+](=O)[O-])cnn1-c1ccc(C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
The InChIKey is SRCYDBVSSXRVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F3N4O2/c11-7-4(10(13,14)15)1-2-5(8(7)12)18-9(16)6(3-17-18)19(20)21/h1-3H,16H2.
What are the key properties of 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine?
1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine has a molecular weight of 341.08 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine is sourced from PubChem (CID 19861565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).