3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid

C24H26N6O2 — CID 14971713

IUPAC3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(CC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H26N6O2/c1-3-5-10-21-20(22(24(31)32)30(4-2)27-21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23-25-28-29-26-23/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,31,32)(H,25,26,28,29)
InChIKeyUXNPBCUEDIVJJE-UHFFFAOYSA-N
MW430.51 g/mol
LogP4.38
Rot. Bonds9

About 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid

3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (PubChem CID 14971713) has the molecular formula C24H26N6O2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
PubChem CID14971713
Molecular FormulaC24H26N6O2
Molecular Weight430.51 g/mol
Exact Mass430.21
IUPAC Name3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(CC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C24H26N6O2/c1-3-5-10-21-20(22(24(31)32)30(4-2)27-21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23-25-28-29-26-23/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,31,32)(H,25,26,28,29)
InChIKeyUXNPBCUEDIVJJE-UHFFFAOYSA-N
XLogP4.38
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid (CID 14971713) is 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is CCCCc1nn(CC)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
The InChIKey is UXNPBCUEDIVJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O2/c1-3-5-10-21-20(22(24(31)32)30(4-2)27-21)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)23-25-28-29-26-23/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,31,32)(H,25,26,28,29).
What are the key properties of 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid?
3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid has a molecular weight of 430.51 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-ethyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 14971713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).