ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate

C18H16FN5O4 — CID 69138198

IUPACethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(O)=CC(=O)c2nn[nH]n2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O4/c1-2-28-18(27)14-7-12(15(25)8-16(26)17-20-22-23-21-17)10-24(14)9-11-3-5-13(19)6-4-11/h3-8,10,25H,2,9H2,1H3,(H,20,21,22,23)
InChIKeySDAZUWDTTZXHTO-UHFFFAOYSA-N
MW385.36 g/mol
LogP2.15
Rot. Bonds7

About ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate

ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate (PubChem CID 69138198) has the molecular formula C18H16FN5O4 and a molecular weight of 385.36 g/mol. Its IUPAC name is ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate
PubChem CID69138198
Molecular FormulaC18H16FN5O4
Molecular Weight385.36 g/mol
Exact Mass385.12
IUPAC Nameethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(C(O)=CC(=O)c2nn[nH]n2)cn1Cc1ccc(F)cc1
InChIInChI=1S/C18H16FN5O4/c1-2-28-18(27)14-7-12(15(25)8-16(26)17-20-22-23-21-17)10-24(14)9-11-3-5-13(19)6-4-11/h3-8,10,25H,2,9H2,1H3,(H,20,21,22,23)
InChIKeySDAZUWDTTZXHTO-UHFFFAOYSA-N
XLogP2.15
TPSA122.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 69084363
ethyl 1-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69137865
ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(1H-1,2,4-triazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69137964
1-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylic acid
CID 69138044
1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69138065
3-[5-benzoyl-1-[(3-fluorophenyl)methyl]pyrrol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
CID 69138465
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
ethyl 1-[(4-fluorophenyl)methyl]-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69139059
ethyl 1-[(2-fluorophenyl)methyl]-5-[3-hydroxy-3-(2H-tetrazol-5-yl)prop-2-enoyl]pyrrole-3-carboxylate
CID 69139060
1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylic acid
CID 69139073
ethyl 1-[(2-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(1H-1,2,4-triazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate
CID 69139151

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate (CID 69138198) is ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate is CCOC(=O)c1cc(C(O)=CC(=O)c2nn[nH]n2)cn1Cc1ccc(F)cc1.
What is the InChIKey of ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate?
The InChIKey is SDAZUWDTTZXHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN5O4/c1-2-28-18(27)14-7-12(15(25)8-16(26)17-20-22-23-21-17)10-24(14)9-11-3-5-13(19)6-4-11/h3-8,10,25H,2,9H2,1H3,(H,20,21,22,23).
What are the key properties of ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate?
ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate has a molecular weight of 385.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(4-fluorophenyl)methyl]-4-[1-hydroxy-3-oxo-3-(2H-tetrazol-5-yl)prop-1-enyl]pyrrole-2-carboxylate is sourced from PubChem (CID 69138198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).