3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine

C12H8Cl4F3N7 — CID 153366798

IUPAC3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine
SMILESFC(F)(F)C1=NNN(Cc2cc(C(Cl)(Cl)Cl)n(-c3ncccc3Cl)n2)N1
InChIInChI=1S/C12H8Cl4F3N7/c13-7-2-1-3-20-9(7)26-8(11(14,15)16)4-6(22-26)5-25-23-10(21-24-25)12(17,18)19/h1-4,24H,5H2,(H,21,23)
InChIKeyNTDDXRTYLWWYNX-UHFFFAOYSA-N
MW449.05 g/mol
LogP3.45
Rot. Bonds3

About 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine

3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine (PubChem CID 153366798) has the molecular formula C12H8Cl4F3N7 and a molecular weight of 449.05 g/mol. Its IUPAC name is 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine.

Molecular Properties

Compound Name3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine
PubChem CID153366798
Molecular FormulaC12H8Cl4F3N7
Molecular Weight449.05 g/mol
Exact Mass446.95
IUPAC Name3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine
SMILESFC(F)(F)C1=NNN(Cc2cc(C(Cl)(Cl)Cl)n(-c3ncccc3Cl)n2)N1
InChIInChI=1S/C12H8Cl4F3N7/c13-7-2-1-3-20-9(7)26-8(11(14,15)16)4-6(22-26)5-25-23-10(21-24-25)12(17,18)19/h1-4,24H,5H2,(H,21,23)
InChIKeyNTDDXRTYLWWYNX-UHFFFAOYSA-N
XLogP3.45
TPSA70.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.05
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-1-yl]pyridine
CID 153366779
N-amino-N-[[1-(3-chloro-2-pyridinyl)-5-(trichloromethyl)pyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide
CID 153366797
2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
CID 58157408
[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate
CID 91528453
1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
CID 67289880
methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 86638528
2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]pyrazol-1-yl]-3-chloropyridine
CID 141192036
3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
CID 146311948
1-[5-tert-butyl-1-(3-chloro-2-pyridinyl)pyrazol-3-yl]-2,2,2-trifluoroethanone
CID 70791411
1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 18446928
1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylic acid
CID 58320703
1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
CID 141425381

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine?
The IUPAC name of 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine (CID 153366798) is 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine.
What is the SMILES notation for 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine?
The canonical SMILES for 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine is FC(F)(F)C1=NNN(Cc2cc(C(Cl)(Cl)Cl)n(-c3ncccc3Cl)n2)N1.
What is the InChIKey of 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine?
The InChIKey is NTDDXRTYLWWYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl4F3N7/c13-7-2-1-3-20-9(7)26-8(11(14,15)16)4-6(22-26)5-25-23-10(21-24-25)12(17,18)19/h1-4,24H,5H2,(H,21,23).
What are the key properties of 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine?
3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine has a molecular weight of 449.05 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine is sourced from PubChem (CID 153366798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).