1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile

C12H6Cl2F3N5O2 — CID 68515521

IUPAC1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
SMILESCNc1c([N+](=O)[O-])c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl2F3N5O2/c1-19-11-10(22(23)24)8(4-18)20-21(11)9-6(13)2-5(3-7(9)14)12(15,16)17/h2-3,19H,1H3
InChIKeyNOKUDDUTIHLTLK-UHFFFAOYSA-N
MW380.11 g/mol
LogP4.02
Rot. Bonds3

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile (PubChem CID 68515521) has the molecular formula C12H6Cl2F3N5O2 and a molecular weight of 380.11 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
PubChem CID68515521
Molecular FormulaC12H6Cl2F3N5O2
Molecular Weight380.11 g/mol
Exact Mass378.99
IUPAC Name1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
SMILESCNc1c([N+](=O)[O-])c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl2F3N5O2/c1-19-11-10(22(23)24)8(4-18)20-21(11)9-6(13)2-5(3-7(9)14)12(15,16)17/h2-3,19H,1H3
InChIKeyNOKUDDUTIHLTLK-UHFFFAOYSA-N
XLogP4.02
TPSA96.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.11
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]-5-(methylamino)-4-nitropyrazole-3-carbonitrile?
The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile (CID 68515521) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile?
The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile is CNc1c([N+](=O)[O-])c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile?
The InChIKey is NOKUDDUTIHLTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2F3N5O2/c1-19-11-10(22(23)24)8(4-18)20-21(11)9-6(13)2-5(3-7(9)14)12(15,16)17/h2-3,19H,1H3.
What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile?
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile has a molecular weight of 380.11 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile is sourced from PubChem (CID 68515521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).