methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

C13H12F3N3O3 — CID 66777926

IUPACmethyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCOCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)OC
InChIInChI=1S/C13H12F3N3O3/c1-21-7-10-9(12(20)22-2)6-19(18-10)11-4-3-8(5-17-11)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyASPYBYSZMWECOK-UHFFFAOYSA-N
MW315.25 g/mol
LogP2.22
Rot. Bonds4

About methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate

methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (PubChem CID 66777926) has the molecular formula C13H12F3N3O3 and a molecular weight of 315.25 g/mol. Its IUPAC name is methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
PubChem CID66777926
Molecular FormulaC13H12F3N3O3
Molecular Weight315.25 g/mol
Exact Mass315.08
IUPAC Namemethyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate
SMILESCOCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)OC
InChIInChI=1S/C13H12F3N3O3/c1-21-7-10-9(12(20)22-2)6-19(18-10)11-4-3-8(5-17-11)13(14,15)16/h3-6H,7H2,1-2H3
InChIKeyASPYBYSZMWECOK-UHFFFAOYSA-N
XLogP2.22
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The IUPAC name of methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate (CID 66777926) is methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate.
What is the SMILES notation for methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The canonical SMILES for methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is COCc1nn(-c2ccc(C(F)(F)F)cn2)cc1C(=O)OC.
What is the InChIKey of methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
The InChIKey is ASPYBYSZMWECOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O3/c1-21-7-10-9(12(20)22-2)6-19(18-10)11-4-3-8(5-17-11)13(14,15)16/h3-6H,7H2,1-2H3.
What are the key properties of methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate?
methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate has a molecular weight of 315.25 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxymethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-4-carboxylate is sourced from PubChem (CID 66777926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).