[4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol

C14H13Br2N5O3 — CID 137082560

IUPAC[4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol
SMILESOCc1ccc(-c2c(Br)[nH]c(-c3nn[nH]n3)c2Br)c(CO)c1CO
InChIInChI=1S/C14H13Br2N5O3/c15-11-10(13(16)17-12(11)14-18-20-21-19-14)7-2-1-6(3-22)8(4-23)9(7)5-24/h1-2,17,22-24H,3-5H2,(H,18,19,20,21)
InChIKeyDZSUOAIEHOYRNB-UHFFFAOYSA-N
MW459.10 g/mol
LogP1.86
Rot. Bonds5

About [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol

[4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol (PubChem CID 137082560) has the molecular formula C14H13Br2N5O3 and a molecular weight of 459.10 g/mol. Its IUPAC name is [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol.

Molecular Properties

Compound Name[4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol
PubChem CID137082560
Molecular FormulaC14H13Br2N5O3
Molecular Weight459.10 g/mol
Exact Mass456.94
IUPAC Name[4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol
SMILESOCc1ccc(-c2c(Br)[nH]c(-c3nn[nH]n3)c2Br)c(CO)c1CO
InChIInChI=1S/C14H13Br2N5O3/c15-11-10(13(16)17-12(11)14-18-20-21-19-14)7-2-1-6(3-22)8(4-23)9(7)5-24/h1-2,17,22-24H,3-5H2,(H,18,19,20,21)
InChIKeyDZSUOAIEHOYRNB-UHFFFAOYSA-N
XLogP1.86
TPSA130.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.10
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol?
The IUPAC name of [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol (CID 137082560) is [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol.
What is the SMILES notation for [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol?
The canonical SMILES for [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol is OCc1ccc(-c2c(Br)[nH]c(-c3nn[nH]n3)c2Br)c(CO)c1CO.
What is the InChIKey of [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol?
The InChIKey is DZSUOAIEHOYRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2N5O3/c15-11-10(13(16)17-12(11)14-18-20-21-19-14)7-2-1-6(3-22)8(4-23)9(7)5-24/h1-2,17,22-24H,3-5H2,(H,18,19,20,21).
What are the key properties of [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol?
[4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol has a molecular weight of 459.10 g/mol, XLogP of 1.86, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,4-dibromo-5-(2H-tetrazol-5-yl)-1H-pyrrol-3-yl]-2,3-bis(hydroxymethyl)phenyl]methanol is sourced from PubChem (CID 137082560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).