(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

C19H24N4O — CID 97362685

IUPAC(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3CCc2ccccc2)cn1
InChIInChI=1S/C19H24N4O/c1-21-14-16(13-20-21)23-18-10-12-22(17(18)7-8-19(23)24)11-9-15-5-3-2-4-6-15/h2-6,13-14,17-18H,7-12H2,1H3/t17-,18-/m1/s1
InChIKeyKDCCLDJHYFZTFP-QZTJIDSGSA-N
MW324.43 g/mol
LogP2.23
Rot. Bonds4

About (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one

(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97362685) has the molecular formula C19H24N4O and a molecular weight of 324.43 g/mol. Its IUPAC name is (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97362685
Molecular FormulaC19H24N4O
Molecular Weight324.43 g/mol
Exact Mass324.20
IUPAC Name(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3CCc2ccccc2)cn1
InChIInChI=1S/C19H24N4O/c1-21-14-16(13-20-21)23-18-10-12-22(17(18)7-8-19(23)24)11-9-15-5-3-2-4-6-15/h2-6,13-14,17-18H,7-12H2,1H3/t17-,18-/m1/s1
InChIKeyKDCCLDJHYFZTFP-QZTJIDSGSA-N
XLogP2.23
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.43
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97362685) is (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3CCc2ccccc2)cn1.
What is the InChIKey of (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is KDCCLDJHYFZTFP-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H24N4O/c1-21-14-16(13-20-21)23-18-10-12-22(17(18)7-8-19(23)24)11-9-15-5-3-2-4-6-15/h2-6,13-14,17-18H,7-12H2,1H3/t17-,18-/m1/s1.
What are the key properties of (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 324.43 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(2-phenylethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97362685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).