5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile

C16H17Cl3N4 — CID 13281453

IUPAC5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
SMILESCCCN(CCC)c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H17Cl3N4/c1-3-7-22(8-4-2)16-11(9-20)10-21-23(16)13-6-5-12(17)14(18)15(13)19/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyQXNDHGDFPZVTRB-UHFFFAOYSA-N
MW371.70 g/mol
LogP5.33
Rot. Bonds6

About 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile

5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile (PubChem CID 13281453) has the molecular formula C16H17Cl3N4 and a molecular weight of 371.70 g/mol. Its IUPAC name is 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
PubChem CID13281453
Molecular FormulaC16H17Cl3N4
Molecular Weight371.70 g/mol
Exact Mass370.05
IUPAC Name5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile
SMILESCCCN(CCC)c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H17Cl3N4/c1-3-7-22(8-4-2)16-11(9-20)10-21-23(16)13-6-5-12(17)14(18)15(13)19/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyQXNDHGDFPZVTRB-UHFFFAOYSA-N
XLogP5.33
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.70
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile (CID 13281453) is 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile is CCCN(CCC)c1c(C#N)cnn1-c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
The InChIKey is QXNDHGDFPZVTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl3N4/c1-3-7-22(8-4-2)16-11(9-20)10-21-23(16)13-6-5-12(17)14(18)15(13)19/h5-6,10H,3-4,7-8H2,1-2H3.
What are the key properties of 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile?
5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile has a molecular weight of 371.70 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dipropylamino)-1-(2,3,4-trichlorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 13281453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).