[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate

C15H8ClF6N5O2 — CID 91528453

IUPAC[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate
SMILESO=COc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C15H8ClF6N5O2/c16-9-2-1-3-23-13(9)27-12(29-7-28)4-8(24-27)6-26-11(15(20,21)22)5-10(25-26)14(17,18)19/h1-5,7H,6H2
InChIKeyGBTYUQLQXGKBHL-UHFFFAOYSA-N
MW439.70 g/mol
LogP3.74
Rot. Bonds5

About [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate

[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate (PubChem CID 91528453) has the molecular formula C15H8ClF6N5O2 and a molecular weight of 439.70 g/mol. Its IUPAC name is [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate.

Molecular Properties

Compound Name[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate
PubChem CID91528453
Molecular FormulaC15H8ClF6N5O2
Molecular Weight439.70 g/mol
Exact Mass439.03
IUPAC Name[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate
SMILESO=COc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C15H8ClF6N5O2/c16-9-2-1-3-23-13(9)27-12(29-7-28)4-8(24-27)6-26-11(15(20,21)22)5-10(25-26)14(17,18)19/h1-5,7H,6H2
InChIKeyGBTYUQLQXGKBHL-UHFFFAOYSA-N
XLogP3.74
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.70
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-amino-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate
CID 174584582
1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 18446928
3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-1-yl]pyridine
CID 153366779
3-chloro-2-[5-(trichloromethyl)-3-[[5-(trifluoromethyl)-1,3-dihydrotetrazol-2-yl]methyl]pyrazol-1-yl]pyridine
CID 153366798
1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
CID 67289880
1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
CID 141425381
2-[5-tert-butyl-3-(2,2,2-trifluoroethoxy)pyrazol-1-yl]-3-chloropyridine
CID 58157408
N,N'-diamino-N-[[1-(3-chloro-2-pyridinyl)-5-formylpyrazol-3-yl]methyl]-2,2,2-trifluoroethanimidamide
CID 153366826
3-chloro-2-[4-(trifluoromethyl)imidazol-1-yl]pyridine
CID 91332850
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385

Frequently Asked Questions

What is the IUPAC name of [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate?
The IUPAC name of [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate (CID 91528453) is [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate.
What is the SMILES notation for [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate?
The canonical SMILES for [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate is O=COc1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate?
The InChIKey is GBTYUQLQXGKBHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClF6N5O2/c16-9-2-1-3-23-13(9)27-12(29-7-28)4-8(24-27)6-26-11(15(20,21)22)5-10(25-26)14(17,18)19/h1-5,7H,6H2.
What are the key properties of [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate?
[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate has a molecular weight of 439.70 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate is sourced from PubChem (CID 91528453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).