phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone

C13H11N5O — CID 46229305

IUPACphenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone
SMILESO=C(c1ccccc1)c1ccn(Cc2nn[nH]n2)c1
InChIInChI=1S/C13H11N5O/c19-13(10-4-2-1-3-5-10)11-6-7-18(8-11)9-12-14-16-17-15-12/h1-8H,9H2,(H,14,15,16,17)
InChIKeyFSIDIUKWYHEUFT-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.28
Rot. Bonds4

About phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone

phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone (PubChem CID 46229305) has the molecular formula C13H11N5O and a molecular weight of 253.27 g/mol. Its IUPAC name is phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone.

Molecular Properties

Compound Namephenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone
PubChem CID46229305
Molecular FormulaC13H11N5O
Molecular Weight253.27 g/mol
Exact Mass253.10
IUPAC Namephenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone
SMILESO=C(c1ccccc1)c1ccn(Cc2nn[nH]n2)c1
InChIInChI=1S/C13H11N5O/c19-13(10-4-2-1-3-5-10)11-6-7-18(8-11)9-12-14-16-17-15-12/h1-8H,9H2,(H,14,15,16,17)
InChIKeyFSIDIUKWYHEUFT-UHFFFAOYSA-N
XLogP1.28
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Fluoro-phenyl)-4-(5-pyridin-3-yl-tetrazol-2-yl)-butan-1-one
CID 644806
1-phenyl-3-(5-(pyridin-3-yl)-1H-tetrazol-1-yl)propan-1-one
CID 46890516
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-tetrazol-5-yl)propane-1,3-dione
CID 492687
phenyl-[1-[2-(2H-tetrazol-5-yl)ethyl]pyrrol-3-yl]methanone
CID 46229286
1-(2H-Tetrazole-5-yl)-1H-pyrrol-3-yl)(phenyl)methanone
CID 46229308
phenyl-[1-[3-(2H-tetrazol-5-yl)propyl]pyrrol-3-yl]methanone
CID 46229309
1-(2H-tetrazole-5-yl)-1H-pyrrol-2-yl)(phenyl)methanone
CID 46229310
1-[1-(2H-tetrazol-5-ylmethyl)indol-3-yl]ethanone
CID 71596542
3-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138127
3-[1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69138302
3-[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-1-(2H-tetrazol-5-yl)propane-1,2-dione
CID 69139234
1-[4-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69139801

Frequently Asked Questions

What is the IUPAC name of phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone?
The IUPAC name of phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone (CID 46229305) is phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone.
What is the SMILES notation for phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone?
The canonical SMILES for phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone is O=C(c1ccccc1)c1ccn(Cc2nn[nH]n2)c1.
What is the InChIKey of phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone?
The InChIKey is FSIDIUKWYHEUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O/c19-13(10-4-2-1-3-5-10)11-6-7-18(8-11)9-12-14-16-17-15-12/h1-8H,9H2,(H,14,15,16,17).
What are the key properties of phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone?
phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone has a molecular weight of 253.27 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl-[1-(2H-tetrazol-5-ylmethyl)pyrrol-3-yl]methanone is sourced from PubChem (CID 46229305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).