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

C16H10ClF6N5O2 — CID 86638528

IUPACmethyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C16H10ClF6N5O2/c1-30-14(29)10-5-8(25-28(10)13-9(17)3-2-4-24-13)7-27-12(16(21,22)23)6-11(26-27)15(18,19)20/h2-6H,7H2,1H3
InChIKeyKESNUDZFMKHCEX-UHFFFAOYSA-N
MW453.73 g/mol
LogP3.99
Rot. Bonds4

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

methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate (PubChem CID 86638528) has the molecular formula C16H10ClF6N5O2 and a molecular weight of 453.73 g/mol. Its IUPAC name is methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
PubChem CID86638528
Molecular FormulaC16H10ClF6N5O2
Molecular Weight453.73 g/mol
Exact Mass453.04
IUPAC Namemethyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C16H10ClF6N5O2/c1-30-14(29)10-5-8(25-28(10)13-9(17)3-2-4-24-13)7-27-12(16(21,22)23)6-11(26-27)15(18,19)20/h2-6H,7H2,1H3
InChIKeyKESNUDZFMKHCEX-UHFFFAOYSA-N
XLogP3.99
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.73
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate with MolForge

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Related Compounds

[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazol-5-yl] formate
CID 91528453
2-[3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]pyrazol-1-yl]-3-chloropyridine
CID 141192036
1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carbonyl chloride
CID 18446928
ethyl 1-(3-chloro-2-pyridinyl)-3-propylpyrazole-5-carboxylate
CID 70831964
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
1-(3-chloro-2-pyridinyl)-N-[2,4-dichloro-6-(methylcarbamoyl)phenyl]-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carboxamide
CID 58507375
1-(3-chloro-2-pyridinyl)-3-(hydroxymethyl)pyrazole-5-carboxylic acid
CID 58320703
1-(3-chloro-2-pyridinyl)-N-(2,4-dichlorophenyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 87459787
1-(3-chloro-2-pyridinyl)-3-(2,2,2-trifluoroethoxy)pyrazole-5-carboxylic acid
CID 21113385
methyl N-[[3,5-dichloro-2-[[1-(3-chloro-2-pyridinyl)-3-[[4,5-dimethyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyrazole-5-carbonyl]amino]benzoyl]amino]-N-methylcarbamate
CID 89472716
3-[[3,5-bis(trifluoromethyl)-1,5-dihydropyrazol-2-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylic acid
CID 146311948

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The IUPAC name of methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate (CID 86638528) is methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate is COC(=O)c1cc(Cn2nc(C(F)(F)F)cc2C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
The InChIKey is KESNUDZFMKHCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF6N5O2/c1-30-14(29)10-5-8(25-28(10)13-9(17)3-2-4-24-13)7-27-12(16(21,22)23)6-11(26-27)15(18,19)20/h2-6H,7H2,1H3.
What are the key properties of methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate?
methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate has a molecular weight of 453.73 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3,5-bis(trifluoromethyl)pyrazol-1-yl]methyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxylate is sourced from PubChem (CID 86638528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).