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

C21H22N6O2 — CID 67756605

IUPAC2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid
SMILESCCN1NC(C)C(C(=O)O)=C1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H22N6O2/c1-3-27-18(19(21(28)29)13(2)24-27)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)20-22-25-26-23-20/h4-11,13,24H,3,12H2,1-2H3,(H,28,29)(H,22,23,25,26)
InChIKeyIOTDDLIZSPPERF-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.64
Rot. Bonds6

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

2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid (PubChem CID 67756605) has the molecular formula C21H22N6O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid
PubChem CID67756605
Molecular FormulaC21H22N6O2
Molecular Weight390.45 g/mol
Exact Mass390.18
IUPAC Name2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid
SMILESCCN1NC(C)C(C(=O)O)=C1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H22N6O2/c1-3-27-18(19(21(28)29)13(2)24-27)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)20-22-25-26-23-20/h4-11,13,24H,3,12H2,1-2H3,(H,28,29)(H,22,23,25,26)
InChIKeyIOTDDLIZSPPERF-UHFFFAOYSA-N
XLogP2.64
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid with MolForge

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Related Compounds

[2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazol-4-yl]methanol
CID 67756712
methyl 2-butyl-5-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylate
CID 67756349
4-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-imidazole-2-carboxylic acid
CID 68573291
3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-5-carboxylic acid
CID 151442059
5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 10789306
5-ethyl-1-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid
CID 19883560
3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2-thiazole-5-carboxylic acid
CID 67869168
3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1-(2,2,2-trifluoroethyl)pyrazole-4-carboxylic acid
CID 10670846
1-butyl-3-propyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
CID 10623164
(2S)-3-methyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]butanoic acid
CID 10315945
2-ethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1H-1,2,4-triazole-5-thione
CID 19882498
1-(2-chlorophenyl)-3-propyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-5-carboxylic acid
CID 67921146

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid (CID 67756605) is 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid is CCN1NC(C)C(C(=O)O)=C1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid?
The InChIKey is IOTDDLIZSPPERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2/c1-3-27-18(19(21(28)29)13(2)24-27)12-14-8-10-15(11-9-14)16-6-4-5-7-17(16)20-22-25-26-23-20/h4-11,13,24H,3,12H2,1-2H3,(H,28,29)(H,22,23,25,26).
What are the key properties of 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid?
2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid has a molecular weight of 390.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,5-dihydropyrazole-4-carboxylic acid is sourced from PubChem (CID 67756605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).