ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate

C19H17FN4O4 — CID 69137964

IUPACethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccccc2F)c1
InChIInChI=1S/C19H17FN4O4/c1-2-28-19(27)13-7-15(16(25)8-17(26)18-21-11-22-23-18)24(10-13)9-12-5-3-4-6-14(12)20/h3-8,10-11,26H,2,9H2,1H3,(H,21,22,23)
InChIKeyRRSOUIJZYSGWJK-UHFFFAOYSA-N
MW384.37 g/mol
LogP2.75
Rot. Bonds7

About ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate

ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate (PubChem CID 69137964) has the molecular formula C19H17FN4O4 and a molecular weight of 384.37 g/mol. Its IUPAC name is ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
PubChem CID69137964
Molecular FormulaC19H17FN4O4
Molecular Weight384.37 g/mol
Exact Mass384.12
IUPAC Nameethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccccc2F)c1
InChIInChI=1S/C19H17FN4O4/c1-2-28-19(27)13-7-15(16(25)8-17(26)18-21-11-22-23-18)24(10-13)9-12-5-3-4-6-14(12)20/h3-8,10-11,26H,2,9H2,1H3,(H,21,22,23)
InChIKeyRRSOUIJZYSGWJK-UHFFFAOYSA-N
XLogP2.75
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1H-Pyrrole-2-carboxylic acid, 4-(3-hydroxy-1-oxo-3-(1H-1,2,4-triazol-3-yl)-2-propenyl)-1-(phenylmethyl)-
CID 5482419
methyl 5-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]pyridine-2-carboxylate
CID 67858313
3-[5-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69137850
ethyl 1-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69137865
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138027
1-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69138044
3-[5-benzoyl-1-[(2-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138189
ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate
CID 69138198
ethyl 1-(4-fluorophenyl)sulfonyl-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69138289
1-[4-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-en-1-one
CID 69138304
1-[(3-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69138473
1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69138535

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate (CID 69137964) is ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C(=O)C=C(O)c2ncn[nH]2)n(Cc2ccccc2F)c1.
What is the InChIKey of ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
The InChIKey is RRSOUIJZYSGWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4O4/c1-2-28-19(27)13-7-15(16(25)8-17(26)18-21-11-22-23-18)24(10-13)9-12-5-3-4-6-14(12)20/h3-8,10-11,26H,2,9H2,1H3,(H,21,22,23).
What are the key properties of ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate?
ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate has a molecular weight of 384.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate is sourced from PubChem (CID 69137964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).