(3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid

C14H17N5O4 — CID 154892205

IUPAC(3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid
SMILESCn1ccn2ncc(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)c12.O=CO
InChIInChI=1S/C13H15N5O2.CH2O2/c1-16-2-3-18-12(16)9(5-14-18)13(20)17-6-8-4-11(19)15-10(8)7-17;2-1-3/h2-3,5,8,10H,4,6-7H2,1H3,(H,15,19);1H,(H,2,3)/t8-,10+;/m0./s1
InChIKeyROZFJSBKWLSFHF-KXNXZCPBSA-N
MW319.32 g/mol
LogP-0.67
Rot. Bonds1

About (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid

(3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid (PubChem CID 154892205) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid
PubChem CID154892205
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name(3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid
SMILESCn1ccn2ncc(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)c12.O=CO
InChIInChI=1S/C13H15N5O2.CH2O2/c1-16-2-3-18-12(16)9(5-14-18)13(20)17-6-8-4-11(19)15-10(8)7-17;2-1-3/h2-3,5,8,10H,4,6-7H2,1H3,(H,15,19);1H,(H,2,3)/t8-,10+;/m0./s1
InChIKeyROZFJSBKWLSFHF-KXNXZCPBSA-N
XLogP-0.67
TPSA108.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid?
The IUPAC name of (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid (CID 154892205) is (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid.
What is the SMILES notation for (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid?
The canonical SMILES for (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid is Cn1ccn2ncc(C(=O)N3C[C@@H]4CC(=O)N[C@@H]4C3)c12.O=CO.
What is the InChIKey of (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid?
The InChIKey is ROZFJSBKWLSFHF-KXNXZCPBSA-N. The full InChI is InChI=1S/C13H15N5O2.CH2O2/c1-16-2-3-18-12(16)9(5-14-18)13(20)17-6-8-4-11(19)15-10(8)7-17;2-1-3/h2-3,5,8,10H,4,6-7H2,1H3,(H,15,19);1H,(H,2,3)/t8-,10+;/m0./s1.
What are the key properties of (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid?
(3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid has a molecular weight of 319.32 g/mol, XLogP of -0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(1-methylimidazo[2,1-e]pyrazole-7-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-2-one;formic acid is sourced from PubChem (CID 154892205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).