3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid

C23H21F3N6O2 — CID 14971719

IUPAC3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
SMILESCCCc1nn(CC(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H21F3N6O2/c1-2-5-19-18(20(22(33)34)32(29-19)13-23(24,25)26)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-27-30-31-28-21/h3-4,6-11H,2,5,12-13H2,1H3,(H,33,34)(H,27,28,30,31)
InChIKeyMGIWEBMFBKGNIZ-UHFFFAOYSA-N
MW470.46 g/mol
LogP4.53
Rot. Bonds8

About 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid

3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid (PubChem CID 14971719) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
PubChem CID14971719
Molecular FormulaC23H21F3N6O2
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
SMILESCCCc1nn(CC(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C23H21F3N6O2/c1-2-5-19-18(20(22(33)34)32(29-19)13-23(24,25)26)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-27-30-31-28-21/h3-4,6-11H,2,5,12-13H2,1H3,(H,33,34)(H,27,28,30,31)
InChIKeyMGIWEBMFBKGNIZ-UHFFFAOYSA-N
XLogP4.53
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid (CID 14971719) is 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid is CCCc1nn(CC(F)(F)F)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
The InChIKey is MGIWEBMFBKGNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-2-5-19-18(20(22(33)34)32(29-19)13-23(24,25)26)12-14-8-10-15(11-9-14)16-6-3-4-7-17(16)21-27-30-31-28-21/h3-4,6-11H,2,5,12-13H2,1H3,(H,33,34)(H,27,28,30,31).
What are the key properties of 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid?
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid has a molecular weight of 470.46 g/mol, XLogP of 4.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 14971719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).