5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile

C18H15Cl2F3N4 — CID 141403667

IUPAC5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile
SMILESCCCCC#CCc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C18H15Cl2F3N4/c1-2-3-4-5-6-7-12-15(10-24)26-27(17(12)25)16-13(19)8-11(9-14(16)20)18(21,22)23/h8-9H,2-4,7,25H2,1H3
InChIKeyVPPIDBOWVMOMDS-UHFFFAOYSA-N
MW415.25 g/mol
LogP5.39
Rot. Bonds4

About 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile

5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile (PubChem CID 141403667) has the molecular formula C18H15Cl2F3N4 and a molecular weight of 415.25 g/mol. Its IUPAC name is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile
PubChem CID141403667
Molecular FormulaC18H15Cl2F3N4
Molecular Weight415.25 g/mol
Exact Mass414.06
IUPAC Name5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile
SMILESCCCCC#CCc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N
InChIInChI=1S/C18H15Cl2F3N4/c1-2-3-4-5-6-7-12-15(10-24)26-27(17(12)25)16-13(19)8-11(9-14(16)20)18(21,22)23/h8-9H,2-4,7,25H2,1H3
InChIKeyVPPIDBOWVMOMDS-UHFFFAOYSA-N
XLogP5.39
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.25
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile?
The IUPAC name of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile (CID 141403667) is 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile?
The canonical SMILES for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile is CCCCC#CCc1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N.
What is the InChIKey of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile?
The InChIKey is VPPIDBOWVMOMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N4/c1-2-3-4-5-6-7-12-15(10-24)26-27(17(12)25)16-13(19)8-11(9-14(16)20)18(21,22)23/h8-9H,2-4,7,25H2,1H3.
What are the key properties of 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile?
5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile has a molecular weight of 415.25 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-hept-2-ynylpyrazole-3-carbonitrile is sourced from PubChem (CID 141403667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).