(5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

C19H20FN3O — CID 170345496

IUPAC(5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccc(C3CC3)cc1)CC2
InChIInChI=1S/C19H20FN3O/c20-18-9-19(10-18,11-18)23-17(24)22-15(7-8-16(22)21-23)14-5-3-13(4-6-14)12-1-2-12/h3-6,12,15H,1-2,7-11H2/t15-,18?,19?/m0/s1
InChIKeyUYGRMTPNFAJNBT-MNNVXMFVSA-N
MW325.39 g/mol
LogP3.06
Rot. Bonds3

About (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one

(5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (PubChem CID 170345496) has the molecular formula C19H20FN3O and a molecular weight of 325.39 g/mol. Its IUPAC name is (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.

Molecular Properties

Compound Name(5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
PubChem CID170345496
Molecular FormulaC19H20FN3O
Molecular Weight325.39 g/mol
Exact Mass325.16
IUPAC Name(5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one
SMILESO=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccc(C3CC3)cc1)CC2
InChIInChI=1S/C19H20FN3O/c20-18-9-19(10-18,11-18)23-17(24)22-15(7-8-16(22)21-23)14-5-3-13(4-6-14)12-1-2-12/h3-6,12,15H,1-2,7-11H2/t15-,18?,19?/m0/s1
InChIKeyUYGRMTPNFAJNBT-MNNVXMFVSA-N
XLogP3.06
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The IUPAC name of (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one (CID 170345496) is (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one.
What is the SMILES notation for (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The canonical SMILES for (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is O=c1n(C23CC(F)(C2)C3)nc2n1[C@H](c1ccc(C3CC3)cc1)CC2.
What is the InChIKey of (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
The InChIKey is UYGRMTPNFAJNBT-MNNVXMFVSA-N. The full InChI is InChI=1S/C19H20FN3O/c20-18-9-19(10-18,11-18)23-17(24)22-15(7-8-16(22)21-23)14-5-3-13(4-6-14)12-1-2-12/h3-6,12,15H,1-2,7-11H2/t15-,18?,19?/m0/s1.
What are the key properties of (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one?
(5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one has a molecular weight of 325.39 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-(4-cyclopropylphenyl)-2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-one is sourced from PubChem (CID 170345496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).