1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid

C16H10ClF3N4O2 — CID 141425381

IUPAC1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(C(F)(F)F)nc2)nn1-c1ncccc1Cl
InChIInChI=1S/C16H10ClF3N4O2/c17-11-2-1-5-21-14(11)24-12(15(25)26)7-10(23-24)6-9-3-4-13(22-8-9)16(18,19)20/h1-5,7-8H,6H2,(H,25,26)
InChIKeyDGSKWXJBRUXSJS-UHFFFAOYSA-N
MW382.73 g/mol
LogP3.62
Rot. Bonds4

About 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid

1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 141425381) has the molecular formula C16H10ClF3N4O2 and a molecular weight of 382.73 g/mol. Its IUPAC name is 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
PubChem CID141425381
Molecular FormulaC16H10ClF3N4O2
Molecular Weight382.73 g/mol
Exact Mass382.04
IUPAC Name1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(C(F)(F)F)nc2)nn1-c1ncccc1Cl
InChIInChI=1S/C16H10ClF3N4O2/c17-11-2-1-5-21-14(11)24-12(15(25)26)7-10(23-24)6-9-3-4-13(22-8-9)16(18,19)20/h1-5,7-8H,6H2,(H,25,26)
InChIKeyDGSKWXJBRUXSJS-UHFFFAOYSA-N
XLogP3.62
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.73
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylic acid
CID 58320703
1-(3-chloro-2-pyridinyl)-3-(nitrosomethyl)pyrazole-5-carboxylic acid
CID 123366023
1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carboxylic acid
CID 67289880
1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 18446928
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385
3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
CID 146311948
1-(3-chloro-2-pyridinyl)-3-formylpyrazole-5-carboxylic acid
CID 118413128
1-(3-chloro-2-pyridinyl)-3-ethoxypyrazole-5-carboxylic acid
CID 90391350
3-[(4-chloroindazol-1-yl)methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
CID 167472705
methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
CID 86638528
ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
CID 70831964
N-(6-chloro-4-methyl-3-pyridinyl)-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 152573475

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid (CID 141425381) is 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid is O=C(O)c1cc(Cc2ccc(C(F)(F)F)nc2)nn1-c1ncccc1Cl.
What is the InChIKey of 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is DGSKWXJBRUXSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N4O2/c17-11-2-1-5-21-14(11)24-12(15(25)26)7-10(23-24)6-9-3-4-13(22-8-9)16(18,19)20/h1-5,7-8H,6H2,(H,25,26).
What are the key properties of 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid?
1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 382.73 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-pyridinyl)-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 141425381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).