2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid

C21H28N6O2 — CID 123978381

IUPAC2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(Cc1ccc(-c2c(C)nn(C)c2C)cc1)c1nn[nH]n1
InChIInChI=1S/C21H28N6O2/c1-5-6-7-17(21(28)29)18(20-22-25-26-23-20)12-15-8-10-16(11-9-15)19-13(2)24-27(4)14(19)3/h8-11,17-18H,5-7,12H2,1-4H3,(H,28,29)(H,22,23,25,26)
InChIKeyBHEOPDIUYQRNND-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.43
Rot. Bonds9

About 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid

2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid (PubChem CID 123978381) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid.

Molecular Properties

Compound Name2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid
PubChem CID123978381
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid
SMILESCCCCC(C(=O)O)C(Cc1ccc(-c2c(C)nn(C)c2C)cc1)c1nn[nH]n1
InChIInChI=1S/C21H28N6O2/c1-5-6-7-17(21(28)29)18(20-22-25-26-23-20)12-15-8-10-16(11-9-15)19-13(2)24-27(4)14(19)3/h8-11,17-18H,5-7,12H2,1-4H3,(H,28,29)(H,22,23,25,26)
InChIKeyBHEOPDIUYQRNND-UHFFFAOYSA-N
XLogP3.43
TPSA109.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-1-(2H-tetrazol-5-yl)-2-[6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]ethyl]pentanoic acid
CID 129240176
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264850
(2S)-2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 129273556
6-hydroxy-2-[2-phenyl-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
CID 123390760
2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]heptanedioic acid
CID 118499889
(2S)-2-[(1S)-2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118506561
2-[2-[4-(1,2,3,4-tetrahydroisoquinolin-7-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123854860

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid?
The IUPAC name of 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid (CID 123978381) is 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid.
What is the SMILES notation for 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid?
The canonical SMILES for 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid is CCCCC(C(=O)O)C(Cc1ccc(-c2c(C)nn(C)c2C)cc1)c1nn[nH]n1.
What is the InChIKey of 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid?
The InChIKey is BHEOPDIUYQRNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-5-6-7-17(21(28)29)18(20-22-25-26-23-20)12-15-8-10-16(11-9-15)19-13(2)24-27(4)14(19)3/h8-11,17-18H,5-7,12H2,1-4H3,(H,28,29)(H,22,23,25,26).
What are the key properties of 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid?
2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid has a molecular weight of 396.50 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid is sourced from PubChem (CID 123978381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).