1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid

C13H12N6O2 — CID 61265503

IUPAC1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2cccc(-n3cnnn3)c2)n1
InChIInChI=1S/C13H12N6O2/c1-2-18-7-11(13(20)21)12(15-18)9-4-3-5-10(6-9)19-8-14-16-17-19/h3-8H,2H2,1H3,(H,20,21)
InChIKeyUUSBPWSSTAMCOP-UHFFFAOYSA-N
MW284.28 g/mol
LogP1.24
Rot. Bonds4

About 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid

1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 61265503) has the molecular formula C13H12N6O2 and a molecular weight of 284.28 g/mol. Its IUPAC name is 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid
PubChem CID61265503
Molecular FormulaC13H12N6O2
Molecular Weight284.28 g/mol
Exact Mass284.10
IUPAC Name1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid
SMILESCCn1cc(C(=O)O)c(-c2cccc(-n3cnnn3)c2)n1
InChIInChI=1S/C13H12N6O2/c1-2-18-7-11(13(20)21)12(15-18)9-4-3-5-10(6-9)19-8-14-16-17-19/h3-8H,2H2,1H3,(H,20,21)
InChIKeyUUSBPWSSTAMCOP-UHFFFAOYSA-N
XLogP1.24
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid (CID 61265503) is 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid is CCn1cc(C(=O)O)c(-c2cccc(-n3cnnn3)c2)n1.
What is the InChIKey of 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is UUSBPWSSTAMCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2/c1-2-18-7-11(13(20)21)12(15-18)9-4-3-5-10(6-9)19-8-14-16-17-19/h3-8H,2H2,1H3,(H,20,21).
What are the key properties of 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid?
1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 284.28 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(tetrazol-1-yl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 61265503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).