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

C16H13FN4O2 — CID 91365365

IUPAC1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1ccc(Cc2ccc(F)cc2)[nH]1
InChIInChI=1S/C16H13FN4O2/c17-11-3-1-10(2-4-11)7-12-5-6-13(20-12)14(22)8-15(23)16-18-9-19-21-16/h1-6,9,20H,7-8H2,(H,18,19,21)
InChIKeyFAUMDQVNTUNHPT-UHFFFAOYSA-N
MW312.30 g/mol
LogP2.32
Rot. Bonds6

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

1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (PubChem CID 91365365) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
PubChem CID91365365
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione
SMILESO=C(CC(=O)c1ncn[nH]1)c1ccc(Cc2ccc(F)cc2)[nH]1
InChIInChI=1S/C16H13FN4O2/c17-11-3-1-10(2-4-11)7-12-5-6-13(20-12)14(22)8-15(23)16-18-9-19-21-16/h1-6,9,20H,7-8H2,(H,18,19,21)
InChIKeyFAUMDQVNTUNHPT-UHFFFAOYSA-N
XLogP2.32
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 87712403
3,5-dimethyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164609361
3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
CID 164615075
4-[(3,4-difluorophenyl)methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164620922
4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
CID 164621862
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 2565862
1-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-3-(1H-1,2,4-triazol-3-yl)propane-1,3-dione
CID 16073037
5-[2-(tert-butylamino)-2-oxo-acetyl]-N-[4-fluoro-3-(1H-1,2,4-triazol-3-yl)phenyl]-1,2,4-trimethyl-pyrrole-3-carboxamide
CID 156474581
1-[4-[3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazol-4-yl]phenyl]ethanone
CID 56708471
2-(1H-1,2,4-triazol-5-yl)-1-[5-(trifluoromethyl)pyridin-2-yl]propan-1-one
CID 19818684
1H-Indole-2-carboxamide, 5-fluoro-N-1H-1,2,4-triazol-3-yl-
CID 21014372
1-[5-(2-fluoro-4-iodoanilino)-1-methyl-4-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrol-2-yl]ethanone
CID 25189182

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The IUPAC name of 1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione (CID 91365365) is 1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione.
What is the SMILES notation for 1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The canonical SMILES for 1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is O=C(CC(=O)c1ncn[nH]1)c1ccc(Cc2ccc(F)cc2)[nH]1.
What is the InChIKey of 1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
The InChIKey is FAUMDQVNTUNHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-11-3-1-10(2-4-11)7-12-5-6-13(20-12)14(22)8-15(23)16-18-9-19-21-16/h1-6,9,20H,7-8H2,(H,18,19,21).
What are the key properties of 1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione?
1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione has a molecular weight of 312.30 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-fluorophenyl)methyl]-1H-pyrrol-2-yl]-3-(1H-1,2,4-triazol-5-yl)propane-1,3-dione is sourced from PubChem (CID 91365365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).