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

C19H21N5O — CID 97460980

IUPAC3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C19H21N5O/c1-22-13-16(11-21-22)24-18-7-8-23(17(18)5-6-19(24)25)12-15-4-2-3-14(9-15)10-20/h2-4,9,11,13,17-18H,5-8,12H2,1H3/t17-,18-/m1/s1
InChIKeyAPCRCLYBBAIEJT-QZTJIDSGSA-N
MW335.41 g/mol
LogP2.06
Rot. Bonds3

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

3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile (PubChem CID 97460980) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
PubChem CID97460980
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3Cc2cccc(C#N)c2)cn1
InChIInChI=1S/C19H21N5O/c1-22-13-16(11-21-22)24-18-7-8-23(17(18)5-6-19(24)25)12-15-4-2-3-14(9-15)10-20/h2-4,9,11,13,17-18H,5-8,12H2,1H3/t17-,18-/m1/s1
InChIKeyAPCRCLYBBAIEJT-QZTJIDSGSA-N
XLogP2.06
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile (CID 97460980) is 3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile is Cn1cc(N2C(=O)CC[C@@H]3[C@H]2CCN3Cc2cccc(C#N)c2)cn1.
What is the InChIKey of 3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
The InChIKey is APCRCLYBBAIEJT-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H21N5O/c1-22-13-16(11-21-22)24-18-7-8-23(17(18)5-6-19(24)25)12-15-4-2-3-14(9-15)10-20/h2-4,9,11,13,17-18H,5-8,12H2,1H3/t17-,18-/m1/s1.
What are the key properties of 3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile?
3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,7aR)-4-(1-methylpyrazol-4-yl)-5-oxo-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97460980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).