(4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

C17H18N4O3 — CID 120684145

IUPAC(4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@@H]2[C@H]1CCCN2C(=O)c1nn(-c2ccccc2)cc1O
InChIInChI=1S/C17H18N4O3/c22-14-10-21(11-5-2-1-3-6-11)19-15(14)17(24)20-8-4-7-12-13(20)9-18-16(12)23/h1-3,5-6,10,12-13,22H,4,7-9H2,(H,18,23)/t12-,13-/m1/s1
InChIKeyDNBJJZHBOOGWTB-CHWSQXEVSA-N
MW326.36 g/mol
LogP0.93
Rot. Bonds2

About (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one

(4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 120684145) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name(4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID120684145
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one
SMILESO=C1NC[C@@H]2[C@H]1CCCN2C(=O)c1nn(-c2ccccc2)cc1O
InChIInChI=1S/C17H18N4O3/c22-14-10-21(11-5-2-1-3-6-11)19-15(14)17(24)20-8-4-7-12-13(20)9-18-16(12)23/h1-3,5-6,10,12-13,22H,4,7-9H2,(H,18,23)/t12-,13-/m1/s1
InChIKeyDNBJJZHBOOGWTB-CHWSQXEVSA-N
XLogP0.93
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one (CID 120684145) is (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is O=C1NC[C@@H]2[C@H]1CCCN2C(=O)c1nn(-c2ccccc2)cc1O.
What is the InChIKey of (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is DNBJJZHBOOGWTB-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H18N4O3/c22-14-10-21(11-5-2-1-3-6-11)19-15(14)17(24)20-8-4-7-12-13(20)9-18-16(12)23/h1-3,5-6,10,12-13,22H,4,7-9H2,(H,18,23)/t12-,13-/m1/s1.
What are the key properties of (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one?
(4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 326.36 g/mol, XLogP of 0.93, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-1-(4-hydroxy-1-phenylpyrazole-3-carbonyl)-3,4,4a,6,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 120684145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).