N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide

C16H17N3O4 — CID 155912648

IUPACN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1cccc(-n2cccn2)c1
InChIInChI=1S/C16H17N3O4/c20-13-9-23-14-12(8-22-15(13)14)18-16(21)10-3-1-4-11(7-10)19-6-2-5-17-19/h1-7,12-15,20H,8-9H2,(H,18,21)/t12-,13+,14+,15+/m0/s1
InChIKeyISJPTQQXZBDGQM-GBJTYRQASA-N
MW315.33 g/mol
LogP0.13
Rot. Bonds3

About N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide

N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide (PubChem CID 155912648) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide
PubChem CID155912648
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC NameN-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide
SMILESO=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1cccc(-n2cccn2)c1
InChIInChI=1S/C16H17N3O4/c20-13-9-23-14-12(8-22-15(13)14)18-16(21)10-3-1-4-11(7-10)19-6-2-5-17-19/h1-7,12-15,20H,8-9H2,(H,18,21)/t12-,13+,14+,15+/m0/s1
InChIKeyISJPTQQXZBDGQM-GBJTYRQASA-N
XLogP0.13
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-phenylbenzamide
CID 155917126
N-[(1S,2S)-2-carbamoylcyclohexyl]-3-pyrazol-1-ylbenzamide
CID 96528372
N-[(1S,2R)-2-(2,3-dihydro-1H-inden-2-ylamino)cyclobutyl]-3-pyrazol-1-ylbenzamide
CID 56915580
N-[(1S,3S)-3-aminocyclopentyl]-3-pyrazol-1-ylbenzamide
CID 133112639
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-ethoxybenzamide
CID 155914260
N-[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,4'-piperidine]-1-yl]-3-pyrazol-1-ylbenzamide
CID 56898212
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 156585551
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-(2-aminoethoxy)benzamide;hydrochloride
CID 155972251
N-[(3R,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxy-5-pyrazol-1-ylbenzenesulfonamide
CID 146045434
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-chloro-4-methylbenzamide
CID 155912978
N-benzyl-3-pyrazol-1-ylbenzamide
CID 110698131
N-(4-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698189

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide?
The IUPAC name of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide (CID 155912648) is N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide?
The canonical SMILES for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide is O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O)c1cccc(-n2cccn2)c1.
What is the InChIKey of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide?
The InChIKey is ISJPTQQXZBDGQM-GBJTYRQASA-N. The full InChI is InChI=1S/C16H17N3O4/c20-13-9-23-14-12(8-22-15(13)14)18-16(21)10-3-1-4-11(7-10)19-6-2-5-17-19/h1-7,12-15,20H,8-9H2,(H,18,21)/t12-,13+,14+,15+/m0/s1.
What are the key properties of N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide?
N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide has a molecular weight of 315.33 g/mol, XLogP of 0.13, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-pyrazol-1-ylbenzamide is sourced from PubChem (CID 155912648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).