3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol

C18H23N5O — CID 174451594

IUPAC3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol
SMILESCCC(c1ccc(C)cc1)n1cccc1CCC(O)c1nn[nH]n1
InChIInChI=1S/C18H23N5O/c1-3-16(14-8-6-13(2)7-9-14)23-12-4-5-15(23)10-11-17(24)18-19-21-22-20-18/h4-9,12,16-17,24H,3,10-11H2,1-2H3,(H,19,20,21,22)
InChIKeyQXLUGCYUFILFSS-UHFFFAOYSA-N
MW325.42 g/mol
LogP2.98
Rot. Bonds7

About 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol

3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol (PubChem CID 174451594) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol.

Molecular Properties

Compound Name3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol
PubChem CID174451594
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol
SMILESCCC(c1ccc(C)cc1)n1cccc1CCC(O)c1nn[nH]n1
InChIInChI=1S/C18H23N5O/c1-3-16(14-8-6-13(2)7-9-14)23-12-4-5-15(23)10-11-17(24)18-19-21-22-20-18/h4-9,12,16-17,24H,3,10-11H2,1-2H3,(H,19,20,21,22)
InChIKeyQXLUGCYUFILFSS-UHFFFAOYSA-N
XLogP2.98
TPSA79.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2H-tetrazol-5-yl)butan-1-ol
CID 69249194
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CID 124566909
1-[1-(4-methylphenyl)propyl]indole
CID 141127002
2-methyl-1-[(1S)-1-phenylpropyl]pyrrole
CID 175326097
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103
1-[1-(4-methylphenyl)butyl]imidazole
CID 90765635
1-(4-ethylphenyl)-3-(4-methylphenyl)propan-1-ol
CID 105084361
ethane;1-(4-methylphenyl)butan-1-ol
CID 143727962
3-[4-(pyridin-2-ylmethyl)furan-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol
CID 175238877
(3-methylphenyl)-(2H-tetrazol-5-yl)methanamine
CID 54775384
5-[1-(4-methylphenyl)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211953
1-(4-methylphenyl)-2-(2-methyltetrazol-5-yl)ethanol
CID 107045900

Frequently Asked Questions

What is the IUPAC name of 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol?
The IUPAC name of 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol (CID 174451594) is 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol.
What is the SMILES notation for 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol?
The canonical SMILES for 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol is CCC(c1ccc(C)cc1)n1cccc1CCC(O)c1nn[nH]n1.
What is the InChIKey of 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol?
The InChIKey is QXLUGCYUFILFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-3-16(14-8-6-13(2)7-9-14)23-12-4-5-15(23)10-11-17(24)18-19-21-22-20-18/h4-9,12,16-17,24H,3,10-11H2,1-2H3,(H,19,20,21,22).
What are the key properties of 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol?
3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol has a molecular weight of 325.42 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[1-(4-methylphenyl)propyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propan-1-ol is sourced from PubChem (CID 174451594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).