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

C21H20N6O2 — CID 10572343

IUPAC1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H20N6O2/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/h4-11H,3,12H2,1-2H3,(H,28,29)(H,22,23,25,26)
InChIKeyYYSAJXTWKLVDNO-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.35
Rot. Bonds6

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

1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (PubChem CID 10572343) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
PubChem CID10572343
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid
SMILESCCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C21H20N6O2/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/h4-11H,3,12H2,1-2H3,(H,28,29)(H,22,23,25,26)
InChIKeyYYSAJXTWKLVDNO-UHFFFAOYSA-N
XLogP3.35
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid (CID 10572343) is 1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is CCn1nc(C)c(C(=O)O)c1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
The InChIKey is YYSAJXTWKLVDNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/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/h4-11H,3,12H2,1-2H3,(H,28,29)(H,22,23,25,26).
What are the key properties of 1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid?
1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid has a molecular weight of 388.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-5-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10572343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).