3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol

C16H17N5O2 — CID 141025235

IUPAC3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
SMILESCOc1ccc(Cc2cc[nH]c2C=CC(O)c2nn[nH]n2)cc1
InChIInChI=1S/C16H17N5O2/c1-23-13-4-2-11(3-5-13)10-12-8-9-17-14(12)6-7-15(22)16-18-20-21-19-16/h2-9,15,17,22H,10H2,1H3,(H,18,19,20,21)
InChIKeyGWMKPJKRCBBDQK-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.87
Rot. Bonds6

About 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol

3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol (PubChem CID 141025235) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
PubChem CID141025235
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol
SMILESCOc1ccc(Cc2cc[nH]c2C=CC(O)c2nn[nH]n2)cc1
InChIInChI=1S/C16H17N5O2/c1-23-13-4-2-11(3-5-13)10-12-8-9-17-14(12)6-7-15(22)16-18-20-21-19-16/h2-9,15,17,22H,10H2,1H3,(H,18,19,20,21)
InChIKeyGWMKPJKRCBBDQK-UHFFFAOYSA-N
XLogP1.87
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-2H-tetrazole
CID 160520580
[(1S)-2-(4-methoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl] carbamate
CID 175117107
3-[(4-methoxyphenyl)methyl]-2-methyl-1H-pyrrole
CID 142774486
2-(4-methoxyphenyl)-3-[[4-[[2-(4-methoxyphenyl)-1H-pyrrol-3-yl]methyl]phenyl]methyl]-1H-pyrrole
CID 122363305
[(1S)-2-(4-methoxyphenyl)-1-(2H-tetrazol-5-yl)ethyl] N-tert-butylcarbamate
CID 175120108
[(1S,2S)-2-(4-methoxyphenyl)-1-(2H-tetrazol-5-yl)propyl]carbamic acid
CID 135238899
4-methoxy-N-[1-(2H-tetrazol-5-yl)ethyl]benzamide
CID 60910753
methyl 3-(4-methoxyphenyl)-3-(2H-tetrazol-5-yl)propanoate
CID 112511636
3-(4-methoxyphenyl)-N-(2-methylphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 23800634
2-(4-methoxyphenoxy)-N-[1-(2H-tetrazol-5-yl)ethyl]acetamide
CID 60929201
N-(2-methoxyphenyl)-3-(4-methoxyphenyl)-2-(2H-tetrazol-5-yl)propanamide
CID 3170973
3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141134

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The IUPAC name of 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol (CID 141025235) is 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol.
What is the SMILES notation for 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The canonical SMILES for 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol is COc1ccc(Cc2cc[nH]c2C=CC(O)c2nn[nH]n2)cc1.
What is the InChIKey of 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
The InChIKey is GWMKPJKRCBBDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-23-13-4-2-11(3-5-13)10-12-8-9-17-14(12)6-7-15(22)16-18-20-21-19-16/h2-9,15,17,22H,10H2,1H3,(H,18,19,20,21).
What are the key properties of 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol?
3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol has a molecular weight of 311.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)prop-2-en-1-ol is sourced from PubChem (CID 141025235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).