methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

C14H10F3N5O2 — CID 69084363

IUPACmethyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(-c2nn[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C14H10F3N5O2/c1-24-13(23)11-3-2-6-22(11)10-5-4-8(12-18-20-21-19-12)7-9(10)14(15,16)17/h2-7H,1H3,(H,18,19,20,21)
InChIKeyOVIJTBQIVPDWBF-UHFFFAOYSA-N
MW337.26 g/mol
LogP2.46
Rot. Bonds3

About methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate

methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (PubChem CID 69084363) has the molecular formula C14H10F3N5O2 and a molecular weight of 337.26 g/mol. Its IUPAC name is methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
PubChem CID69084363
Molecular FormulaC14H10F3N5O2
Molecular Weight337.26 g/mol
Exact Mass337.08
IUPAC Namemethyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1-c1ccc(-c2nn[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C14H10F3N5O2/c1-24-13(23)11-3-2-6-22(11)10-5-4-8(12-18-20-21-19-12)7-9(10)14(15,16)17/h2-7H,1H3,(H,18,19,20,21)
InChIKeyOVIJTBQIVPDWBF-UHFFFAOYSA-N
XLogP2.46
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate (CID 69084363) is methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1cccn1-c1ccc(-c2nn[nH]n2)cc1C(F)(F)F.
What is the InChIKey of methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is OVIJTBQIVPDWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N5O2/c1-24-13(23)11-3-2-6-22(11)10-5-4-8(12-18-20-21-19-12)7-9(10)14(15,16)17/h2-7H,1H3,(H,18,19,20,21).
What are the key properties of methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate?
methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 337.26 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 69084363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).