3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine

C13H14Cl3N3 — CID 112686473

IUPAC3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine
SMILESClc1ccc(Cl)c(CNCCCn2cccn2)c1Cl
InChIInChI=1S/C13H14Cl3N3/c14-11-3-4-12(15)13(16)10(11)9-17-5-1-7-19-8-2-6-18-19/h2-4,6,8,17H,1,5,7,9H2
InChIKeyOZQLKRBSNUFHAZ-UHFFFAOYSA-N
MW318.63 g/mol
LogP4.02
Rot. Bonds6

About 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine

3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine (PubChem CID 112686473) has the molecular formula C13H14Cl3N3 and a molecular weight of 318.63 g/mol. Its IUPAC name is 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine
PubChem CID112686473
Molecular FormulaC13H14Cl3N3
Molecular Weight318.63 g/mol
Exact Mass317.03
IUPAC Name3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine
SMILESClc1ccc(Cl)c(CNCCCn2cccn2)c1Cl
InChIInChI=1S/C13H14Cl3N3/c14-11-3-4-12(15)13(16)10(11)9-17-5-1-7-19-8-2-6-18-19/h2-4,6,8,17H,1,5,7,9H2
InChIKeyOZQLKRBSNUFHAZ-UHFFFAOYSA-N
XLogP4.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.63
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3-Chlorophenyl)methyl]-1H-pyrazol-3-amine
CID 16195077
3-Cyclopropyl-1-[(2,6-dichlorophenyl)methyl]pyrazole
CID 3832516
1-(2-Chlorobenzyl)-1H-pyrazol-3-amine
CID 599015
1-((2,4-Dichlorophenyl)methyl)-1H-pyrazol-3-amine
CID 5302743
1-Benzyl-5-(2,3-dichlorophenyl)pyrazole
CID 44440433
1-((2,6-dichlorophenyl)methyl)-1H-pyrazol-5-amine
CID 7131921
1-(2-chlorophenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 53521122
N-[(2-chloro-4-fluorophenyl)methyl]-2-pyrazol-1-ylethanamine
CID 53536238
N-[(2-chloro-4-fluorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 56780207
1-[(2-chlorophenyl)methyl]-1H-pyrazole
CID 10821592
1-[(3,4-Dichlorophenyl)methyl]-1H-pyrazol-4-amine
CID 594501
1-[(2,6-Dichlorophenyl)methyl]-1H-pyrazol-3-amine
CID 7017128

Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine (CID 112686473) is 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine is Clc1ccc(Cl)c(CNCCCn2cccn2)c1Cl.
What is the InChIKey of 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine?
The InChIKey is OZQLKRBSNUFHAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl3N3/c14-11-3-4-12(15)13(16)10(11)9-17-5-1-7-19-8-2-6-18-19/h2-4,6,8,17H,1,5,7,9H2.
What are the key properties of 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine?
3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine has a molecular weight of 318.63 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 112686473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).