(2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid

C18H22N6O2 — CID 118506041

IUPAC(2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
SMILESCCCCC(C(=O)O)[C@@H](Cc1ccc(-c2cn[nH]c2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H22N6O2/c1-2-3-4-15(18(25)26)16(17-21-23-24-22-17)9-12-5-7-13(8-6-12)14-10-19-20-11-14/h5-8,10-11,15-16H,2-4,9H2,1H3,(H,19,20)(H,25,26)(H,21,22,23,24)/t15?,16-/m1/s1
InChIKeyOATZCYYMWVFMTF-OEMAIJDKSA-N
MW354.41 g/mol
LogP2.81
Rot. Bonds9

About (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid

(2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid (PubChem CID 118506041) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
PubChem CID118506041
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name(2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
SMILESCCCCC(C(=O)O)[C@@H](Cc1ccc(-c2cn[nH]c2)cc1)c1nn[nH]n1
InChIInChI=1S/C18H22N6O2/c1-2-3-4-15(18(25)26)16(17-21-23-24-22-17)9-12-5-7-13(8-6-12)14-10-19-20-11-14/h5-8,10-11,15-16H,2-4,9H2,1H3,(H,19,20)(H,25,26)(H,21,22,23,24)/t15?,16-/m1/s1
InChIKeyOATZCYYMWVFMTF-OEMAIJDKSA-N
XLogP2.81
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The IUPAC name of (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid (CID 118506041) is (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid.
What is the SMILES notation for (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The canonical SMILES for (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid is CCCCC(C(=O)O)[C@@H](Cc1ccc(-c2cn[nH]c2)cc1)c1nn[nH]n1.
What is the InChIKey of (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The InChIKey is OATZCYYMWVFMTF-OEMAIJDKSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-2-3-4-15(18(25)26)16(17-21-23-24-22-17)9-12-5-7-13(8-6-12)14-10-19-20-11-14/h5-8,10-11,15-16H,2-4,9H2,1H3,(H,19,20)(H,25,26)(H,21,22,23,24)/t15?,16-/m1/s1.
What are the key properties of (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
(2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1R)-2-[4-(1H-pyrazol-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid is sourced from PubChem (CID 118506041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).