1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole

C19H13Cl2F3N6O2 — CID 70129953

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole
SMILESNc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.c1ccc(-n2cccn2)cc1
InChIInChI=1S/C10H5Cl2F3N4O2.C9H8N2/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;1-2-5-9(6-3-1)11-8-4-7-10-11/h1-3H,16H2;1-8H
InChIKeyFJYAMLRSRPZRDB-UHFFFAOYSA-N
MW485.25 g/mol
LogP5.56
Rot. Bonds3

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole (PubChem CID 70129953) has the molecular formula C19H13Cl2F3N6O2 and a molecular weight of 485.25 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole
PubChem CID70129953
Molecular FormulaC19H13Cl2F3N6O2
Molecular Weight485.25 g/mol
Exact Mass484.04
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole
SMILESNc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.c1ccc(-n2cccn2)cc1
InChIInChI=1S/C10H5Cl2F3N4O2.C9H8N2/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;1-2-5-9(6-3-1)11-8-4-7-10-11/h1-3H,16H2;1-8H
InChIKeyFJYAMLRSRPZRDB-UHFFFAOYSA-N
XLogP5.56
TPSA104.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.25
LogP ≤ 55.56
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 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole (CID 70129953) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole is Nc1c([N+](=O)[O-])cnn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.c1ccc(-n2cccn2)cc1.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole?
The InChIKey is FJYAMLRSRPZRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5Cl2F3N4O2.C9H8N2/c11-5-1-4(10(13,14)15)2-6(12)8(5)18-9(16)7(3-17-18)19(20)21;1-2-5-9(6-3-1)11-8-4-7-10-11/h1-3H,16H2;1-8H.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole has a molecular weight of 485.25 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine;1-phenylpyrazole is sourced from PubChem (CID 70129953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).