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

C17H19N5O2 — CID 97379366

IUPAC(3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@@H]2CCN3C(=O)c2ccncc2)cn1
InChIInChI=1S/C17H19N5O2/c1-20-11-13(10-19-20)22-15-6-9-21(14(15)2-3-16(22)23)17(24)12-4-7-18-8-5-12/h4-5,7-8,10-11,14-15H,2-3,6,9H2,1H3/t14-,15+/m1/s1
InChIKeyIDJQWADEVAYJPA-CABCVRRESA-N
MW325.37 g/mol
LogP1.23
Rot. Bonds2

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

(3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (PubChem CID 97379366) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.

Molecular Properties

Compound Name(3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
PubChem CID97379366
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
SMILESCn1cc(N2C(=O)CC[C@@H]3[C@@H]2CCN3C(=O)c2ccncc2)cn1
InChIInChI=1S/C17H19N5O2/c1-20-11-13(10-19-20)22-15-6-9-21(14(15)2-3-16(22)23)17(24)12-4-7-18-8-5-12/h4-5,7-8,10-11,14-15H,2-3,6,9H2,1H3/t14-,15+/m1/s1
InChIKeyIDJQWADEVAYJPA-CABCVRRESA-N
XLogP1.23
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

(3aS,7aS)-4-(1-methylpyrazol-4-yl)-1-(6-methylpyridine-2-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124521545
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378491
(3aR,7aR)-1-methyl-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 124815421
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155862365
(3aR,7aR)-1-(2-cyclopropylacetyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
CID 155842990
(3aR,6aS)-1-(1H-indole-5-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386406
(3aS,7aS)-1-(3-fluoropyridine-4-carbonyl)-4-phenyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97387139
(3aR,6aS)-1-(furan-2-carbonyl)-4-(1-methylpyrazol-4-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386401
1-(pyridine-4-carbonyl)-4-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;2,2,2-trifluoroacetic acid
CID 155863231
(3aR,7aR)-4-(1-methylpyrazol-4-yl)-1-(thiophen-2-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97460972
(3aS,7aS)-1-(2-methylpropyl)-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;bis(2,2,2-trifluoroacetic acid)
CID 155830724
(1-methylpyrazol-4-yl)-(1-pyridin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methanone
CID 118752968

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The IUPAC name of (3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one (CID 97379366) is (3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one.
What is the SMILES notation for (3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The canonical SMILES for (3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is Cn1cc(N2C(=O)CC[C@@H]3[C@@H]2CCN3C(=O)c2ccncc2)cn1.
What is the InChIKey of (3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
The InChIKey is IDJQWADEVAYJPA-CABCVRRESA-N. The full InChI is InChI=1S/C17H19N5O2/c1-20-11-13(10-19-20)22-15-6-9-21(14(15)2-3-16(22)23)17(24)12-4-7-18-8-5-12/h4-5,7-8,10-11,14-15H,2-3,6,9H2,1H3/t14-,15+/m1/s1.
What are the key properties of (3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one?
(3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one has a molecular weight of 325.37 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-4-carbonyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one is sourced from PubChem (CID 97379366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).