(1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

C18H22FN3O — CID 138515812

IUPAC(1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCCC1(C(=O)c2nc3n(n2)[C@H](C2(C)C=CC=CC2)C[C@@H]3F)CC1
InChIInChI=1S/C18H22FN3O/c1-3-18(9-10-18)14(23)15-20-16-12(19)11-13(22(16)21-15)17(2)7-5-4-6-8-17/h4-7,12-13H,3,8-11H2,1-2H3/t12-,13-,17?/m0/s1
InChIKeyIVPHFQMBSMOUHA-RNWUTADCSA-N
MW315.39 g/mol
LogP4.13
Rot. Bonds4

About (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone

(1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (PubChem CID 138515812) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.

Molecular Properties

Compound Name(1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
PubChem CID138515812
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name(1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone
SMILESCCC1(C(=O)c2nc3n(n2)[C@H](C2(C)C=CC=CC2)C[C@@H]3F)CC1
InChIInChI=1S/C18H22FN3O/c1-3-18(9-10-18)14(23)15-20-16-12(19)11-13(22(16)21-15)17(2)7-5-4-6-8-17/h4-7,12-13H,3,8-11H2,1-2H3/t12-,13-,17?/m0/s1
InChIKeyIVPHFQMBSMOUHA-RNWUTADCSA-N
XLogP4.13
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The IUPAC name of (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone (CID 138515812) is (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone.
What is the SMILES notation for (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The canonical SMILES for (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is CCC1(C(=O)c2nc3n(n2)[C@H](C2(C)C=CC=CC2)C[C@@H]3F)CC1.
What is the InChIKey of (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
The InChIKey is IVPHFQMBSMOUHA-RNWUTADCSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-3-18(9-10-18)14(23)15-20-16-12(19)11-13(22(16)21-15)17(2)7-5-4-6-8-17/h4-7,12-13H,3,8-11H2,1-2H3/t12-,13-,17?/m0/s1.
What are the key properties of (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone?
(1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone has a molecular weight of 315.39 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopropyl)-[(5S,7S)-7-fluoro-5-(1-methylcyclohexa-2,4-dien-1-yl)-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]methanone is sourced from PubChem (CID 138515812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).