1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid

C13H8F3N5O2 — CID 69084579

IUPAC1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1ccc(-c2nn[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C13H8F3N5O2/c14-13(15,16)8-6-7(11-17-19-20-18-11)3-4-9(8)21-5-1-2-10(21)12(22)23/h1-6H,(H,22,23)(H,17,18,19,20)
InChIKeyHNMTXHOIUJWADX-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.37
Rot. Bonds3

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

1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (PubChem CID 69084579) has the molecular formula C13H8F3N5O2 and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
PubChem CID69084579
Molecular FormulaC13H8F3N5O2
Molecular Weight323.23 g/mol
Exact Mass323.06
IUPAC Name1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cccn1-c1ccc(-c2nn[nH]n2)cc1C(F)(F)F
InChIInChI=1S/C13H8F3N5O2/c14-13(15,16)8-6-7(11-17-19-20-18-11)3-4-9(8)21-5-1-2-10(21)12(22)23/h1-6H,(H,22,23)(H,17,18,19,20)
InChIKeyHNMTXHOIUJWADX-UHFFFAOYSA-N
XLogP2.37
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(3,5-Dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]pyrrole-2-carboxylic acid
CID 9800025
1-[4-(Trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 15442619
1-[4-[[5-Butyl-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994913
1-[4-[[5-Butyl-3-(1,1-difluoropentyl)-1,2,4-triazol-1-yl]methyl]phenyl]pyrrole-2-carboxylic acid
CID 18994974
1-[[3-(Trifluoromethyl)phenyl]methyl]pyrrole-2-carboxylic acid
CID 43477086
3-(2H-tetrazol-5-yl)-5-[5-(trifluoromethyl)-2-pyridinyl]benzoic acid
CID 68731011
1-[4-Cyano-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 69083775
1-[2-Ethyl-4-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid
CID 69083879
methyl 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69084363
1-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69138044
1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69138065
1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69139073

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid (CID 69084579) is 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is O=C(O)c1cccn1-c1ccc(-c2nn[nH]n2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
The InChIKey is HNMTXHOIUJWADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N5O2/c14-13(15,16)8-6-7(11-17-19-20-18-11)3-4-9(8)21-5-1-2-10(21)12(22)23/h1-6H,(H,22,23)(H,17,18,19,20).
What are the key properties of 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid?
1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid has a molecular weight of 323.23 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 69084579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).