(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C16H17N5O2 — CID 97378491

IUPAC(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2cccnc2)cn1
InChIInChI=1S/C16H17N5O2/c1-19-10-12(9-18-19)21-13-4-6-20(14(13)7-15(21)22)16(23)11-3-2-5-17-8-11/h2-3,5,8-10,13-14H,4,6-7H2,1H3/t13-,14+/m0/s1
InChIKeyZUQRVCOFAKLTBO-UONOGXRCSA-N
MW311.34 g/mol
LogP0.84
Rot. Bonds2

About (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97378491) has the molecular formula C16H17N5O2 and a molecular weight of 311.34 g/mol. Its IUPAC name is (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97378491
Molecular FormulaC16H17N5O2
Molecular Weight311.34 g/mol
Exact Mass311.14
IUPAC Name(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2cccnc2)cn1
InChIInChI=1S/C16H17N5O2/c1-19-10-12(9-18-19)21-13-4-6-20(14(13)7-15(21)22)16(23)11-3-2-5-17-8-11/h2-3,5,8-10,13-14H,4,6-7H2,1H3/t13-,14+/m0/s1
InChIKeyZUQRVCOFAKLTBO-UONOGXRCSA-N
XLogP0.84
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(3aS,6aR)-1-(5-methylpyridine-3-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386378
(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
(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
(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,6aR)-1-(1-methylpyrrole-2-carbonyl)-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97378454
(3aR,6aS)-N,N-dimethyl-5-oxo-4-pyridin-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxamide
CID 125219710
4-[4-(1-methylpyrazol-4-yl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-4-oxobutanoic acid
CID 131661146
(3aS,6aR)-1-(pyridazine-4-carbonyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97403914
(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
(1-methylpyrazol-4-yl)-(1-pyridin-2-yl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl)methanone
CID 118752968
[(2R,3R)-2-[(1-methylpyrazol-4-yl)methyl]-3-prop-2-enoxypyrrolidin-1-yl]-pyridin-3-ylmethanone
CID 124820889

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (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) is (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is Cn1cc(N2C(=O)C[C@@H]3[C@@H]2CCN3C(=O)c2cccnc2)cn1.
What is the InChIKey of (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is ZUQRVCOFAKLTBO-UONOGXRCSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-19-10-12(9-18-19)21-13-4-6-20(14(13)7-15(21)22)16(23)11-3-2-5-17-8-11/h2-3,5,8-10,13-14H,4,6-7H2,1H3/t13-,14+/m0/s1.
What are the key properties of (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 311.34 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-4-(1-methylpyrazol-4-yl)-1-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97378491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).