3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

C16H15N5O2 — CID 69138709

IUPAC3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCc1ccc(Cc2c[nH]c(CC(=O)C(=O)c3nn[nH]n3)c2)cc1
InChIInChI=1S/C16H15N5O2/c1-10-2-4-11(5-3-10)6-12-7-13(17-9-12)8-14(22)15(23)16-18-20-21-19-16/h2-5,7,9,17H,6,8H2,1H3,(H,18,19,20,21)
InChIKeyFVFACFUCBWPFKM-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.42
Rot. Bonds6

About 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione

3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (PubChem CID 69138709) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
PubChem CID69138709
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
SMILESCc1ccc(Cc2c[nH]c(CC(=O)C(=O)c3nn[nH]n3)c2)cc1
InChIInChI=1S/C16H15N5O2/c1-10-2-4-11(5-3-10)6-12-7-13(17-9-12)8-14(22)15(23)16-18-20-21-19-16/h2-5,7,9,17H,6,8H2,1H3,(H,18,19,20,21)
InChIKeyFVFACFUCBWPFKM-UHFFFAOYSA-N
XLogP1.42
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(4-fluorophenyl)methyl]furan-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69142081
3-[5-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140086
3-[4-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-1-(1H-1,2,4-triazol-5-yl)propane-1,2-dione
CID 69138936
3-hydroxy-1-[4-[(4-methylphenyl)methyl]furan-2-yl]-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69140161
3-[2-[(4-acetylphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140745
3-[2-[(4-methoxyphenyl)methyl]thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141134
3-[4-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140117
3-[4-[(3-fluorophenyl)methyl]furan-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138802
3-[3-(pyridin-4-ylmethyl)thiophen-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69141836
3-[5-(pyridin-2-ylmethyl)-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139867
3-[5-(pyridin-2-ylmethyl)thiophen-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69140107
(4-methylphenyl)methyl-(2H-tetrazol-5-yl)azanide
CID 135714570

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The IUPAC name of 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione (CID 69138709) is 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione.
What is the SMILES notation for 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The canonical SMILES for 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is Cc1ccc(Cc2c[nH]c(CC(=O)C(=O)c3nn[nH]n3)c2)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
The InChIKey is FVFACFUCBWPFKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-10-2-4-11(5-3-10)6-12-7-13(17-9-12)8-14(22)15(23)16-18-20-21-19-16/h2-5,7,9,17H,6,8H2,1H3,(H,18,19,20,21).
What are the key properties of 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione?
3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione has a molecular weight of 309.33 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)methyl]-1H-pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione is sourced from PubChem (CID 69138709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).