4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid

C14H13F3N6O3 — CID 175954084

IUPAC4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]c1c(-c2cnn(CC)c2)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C12H12N6O.C2HF3O2/c1-2-17-8-10(7-13-17)9-4-3-5-11(6-9)18-12(19)14-15-16-18;3-2(4,5)1(6)7/h3-8H,2H2,1H3,(H,14,16,19);(H,6,7)/i6D;
InChIKeyZKEXUUHUCYXKEJ-FNZLVDGMSA-N
MW371.30 g/mol
LogP1.47
Rot. Bonds3

About 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid

4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid (PubChem CID 175954084) has the molecular formula C14H13F3N6O3 and a molecular weight of 371.30 g/mol. Its IUPAC name is 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid
PubChem CID175954084
Molecular FormulaC14H13F3N6O3
Molecular Weight371.30 g/mol
Exact Mass371.11
IUPAC Name4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[2H]c1c(-c2cnn(CC)c2)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C12H12N6O.C2HF3O2/c1-2-17-8-10(7-13-17)9-4-3-5-11(6-9)18-12(19)14-15-16-18;3-2(4,5)1(6)7/h3-8H,2H2,1H3,(H,14,16,19);(H,6,7)/i6D;
InChIKeyZKEXUUHUCYXKEJ-FNZLVDGMSA-N
XLogP1.47
TPSA118.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)phenyl]tetrazol-5-one;2,2,2-trifluoroacetic acid
CID 174211781
3-(1-ethylpyrazol-4-yl)-2-fluorobenzoic acid
CID 107957133
4-(3-fluoro-2-tritiophenyl)-1H-tetrazol-5-one
CID 136967579
4-(1-ethylpyrazol-4-yl)-2,6-dimethylbenzoic acid
CID 172876924
1-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[4-(1-ethylpyrazol-4-yl)thiophen-2-yl]tetrazol-5-one;2,2,2-trifluoroacetic acid
CID 174211447
[3-(1-ethylpyrazol-4-yl)phenyl]boronic acid
CID 130141673
5-(1-ethylpyrazol-4-yl)pyridine-2-carboxylic acid
CID 62958306
2-[2-(aminomethyl)-3,3-difluoroprop-2-enyl]-4-[3-(1-ethylpyrazol-4-yl)-2-methylphenyl]-1,2,4-triazol-3-one;2,2,2-trifluoroacetic acid
CID 154928420
2-[3-(1-ethylpyrazol-4-yl)phenyl]ethanol
CID 166638798
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
4-(4-tert-butylphenyl)-1-ethylpyrazole
CID 126653145
4-ethyl-2-(1-ethylpyrazol-4-yl)-1,3-thiazole-5-carboxylic acid
CID 103570070

Frequently Asked Questions

What is the IUPAC name of 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid (CID 175954084) is 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[2H]c1c(-c2cnn(CC)c2)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZKEXUUHUCYXKEJ-FNZLVDGMSA-N. The full InChI is InChI=1S/C12H12N6O.C2HF3O2/c1-2-17-8-10(7-13-17)9-4-3-5-11(6-9)18-12(19)14-15-16-18;3-2(4,5)1(6)7/h3-8H,2H2,1H3,(H,14,16,19);(H,6,7)/i6D;.
What are the key properties of 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid?
4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 371.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-deuterio-3-(1-ethylpyrazol-4-yl)phenyl]-1H-tetrazol-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175954084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).