1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one

C15H14FN5O2 — CID 130241736

IUPAC1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one
SMILESCC#CC1CCCN1C(=O)n1nnn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C15H14FN5O2/c1-2-5-12-8-4-9-19(12)14(22)21-15(23)20(17-18-21)13-7-3-6-11(16)10-13/h3,6-7,10,12H,4,8-9H2,1H3
InChIKeyDBRNIYVIPQUMGM-UHFFFAOYSA-N
MW315.31 g/mol
LogP1.02
Rot. Bonds1

About 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one

1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one (PubChem CID 130241736) has the molecular formula C15H14FN5O2 and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one
PubChem CID130241736
Molecular FormulaC15H14FN5O2
Molecular Weight315.31 g/mol
Exact Mass315.11
IUPAC Name1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one
SMILESCC#CC1CCCN1C(=O)n1nnn(-c2cccc(F)c2)c1=O
InChIInChI=1S/C15H14FN5O2/c1-2-5-12-8-4-9-19(12)14(22)21-15(23)20(17-18-21)13-7-3-6-11(16)10-13/h3,6-7,10,12H,4,8-9H2,1H3
InChIKeyDBRNIYVIPQUMGM-UHFFFAOYSA-N
XLogP1.02
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amidotetrazole', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-fluorophenyl)-4-[4-(methoxymethyl)piperidine-1-carbonyl]tetrazol-5-one
CID 86567734
N-ethyl-N-[1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]pyrrolidin-3-yl]acetamide
CID 86567593
4-(3-fluorophenyl)-N-methyl-5-oxotetrazole-1-carboxamide
CID 130242142
1-(3-fluorophenyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]tetrazol-5-one
CID 86567392
[4-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]piperazin-1-yl] N,N-diethylcarbamate
CID 130221706
1-[1-(3-fluorophenyl)-4,5,6,7-tetrahydroindazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 122108873
[1-[4-(3-fluorophenyl)-5-oxotetrazole-1-carbonyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl] methyl carbonate
CID 130221707
2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17456020
5-[2-[5-amino-1-(3-fluorophenyl)pyrazole-4-carbonyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 110239841
4-[(2R)-2-[5-amino-1-(3-fluorophenyl)pyrazole-4-carbonyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 92567066
[1-(3-fluorophenyl)-5-methylpyrazol-3-yl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 110000383
1-(3-fluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxylic acid
CID 16773246

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one?
The IUPAC name of 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one (CID 130241736) is 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one.
What is the SMILES notation for 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one?
The canonical SMILES for 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one is CC#CC1CCCN1C(=O)n1nnn(-c2cccc(F)c2)c1=O.
What is the InChIKey of 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one?
The InChIKey is DBRNIYVIPQUMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN5O2/c1-2-5-12-8-4-9-19(12)14(22)21-15(23)20(17-18-21)13-7-3-6-11(16)10-13/h3,6-7,10,12H,4,8-9H2,1H3.
What are the key properties of 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one?
1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one has a molecular weight of 315.31 g/mol, XLogP of 1.02, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-4-(2-prop-1-ynylpyrrolidine-1-carbonyl)tetrazol-5-one is sourced from PubChem (CID 130241736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).