ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol

C24H22F6N6O3 — CID 159983847

IUPACethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)nc2)nc1C.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CO
InChIInChI=1S/C13H12F3N3O2.C11H10F3N3O/c1-3-21-12(20)10-7-19(18-8(10)2)9-4-5-11(17-6-9)13(14,15)16;1-7-8(6-18)5-17(16-7)9-2-3-10(15-4-9)11(12,13)14/h4-7H,3H2,1-2H3;2-5,18H,6H2,1H3
InChIKeyOGBSUVWRLPOUNM-UHFFFAOYSA-N
MW556.47 g/mol
LogP4.86
Rot. Bonds5

About ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol

ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol (PubChem CID 159983847) has the molecular formula C24H22F6N6O3 and a molecular weight of 556.47 g/mol. Its IUPAC name is ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol.

Molecular Properties

Compound Nameethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol
PubChem CID159983847
Molecular FormulaC24H22F6N6O3
Molecular Weight556.47 g/mol
Exact Mass556.17
IUPAC Nameethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol
SMILESCCOC(=O)c1cn(-c2ccc(C(F)(F)F)nc2)nc1C.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CO
InChIInChI=1S/C13H12F3N3O2.C11H10F3N3O/c1-3-21-12(20)10-7-19(18-8(10)2)9-4-5-11(17-6-9)13(14,15)16;1-7-8(6-18)5-17(16-7)9-2-3-10(15-4-9)11(12,13)14/h4-7H,3H2,1-2H3;2-5,18H,6H2,1H3
InChIKeyOGBSUVWRLPOUNM-UHFFFAOYSA-N
XLogP4.86
TPSA107.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-Pyridin-3-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 58374142
Ethyl 1-[4-(1-pyridin-4-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211827
Ethyl 1-[4-(1-pyridin-3-yltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211868
Ethyl 1-[4-[1-(3-fluoropyridin-4-yl)triazol-4-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211957
Ethyl 1-[4-(4-pyridin-3-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132211985
Ethyl 1-[4-(1-phenyltriazol-4-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132212010
Ethyl 1-[4-(4-pyridin-2-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224447
4-[4-[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-1-yl]butanoic acid
CID 132224452
Ethyl 1-[4-(4-phenyltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 132224480
4-[1-[4-[4-Ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]phenyl]triazol-4-yl]butanoic acid
CID 132224481
Ethyl 1-[4-(4-pyridin-4-yltriazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139532520
Ethyl 1-[4-[4-(3-fluoropyridin-4-yl)triazol-1-yl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 139543843

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol?
The IUPAC name of ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol (CID 159983847) is ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol.
What is the SMILES notation for ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol?
The canonical SMILES for ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol is CCOC(=O)c1cn(-c2ccc(C(F)(F)F)nc2)nc1C.Cc1nn(-c2ccc(C(F)(F)F)nc2)cc1CO.
What is the InChIKey of ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol?
The InChIKey is OGBSUVWRLPOUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2.C11H10F3N3O/c1-3-21-12(20)10-7-19(18-8(10)2)9-4-5-11(17-6-9)13(14,15)16;1-7-8(6-18)5-17(16-7)9-2-3-10(15-4-9)11(12,13)14/h4-7H,3H2,1-2H3;2-5,18H,6H2,1H3.
What are the key properties of ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol?
ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol has a molecular weight of 556.47 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxylate;[3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methanol is sourced from PubChem (CID 159983847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).