1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea

C8H12N6O2 — CID 155182788

IUPAC1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea
SMILESNNC(=O)NNC(=O)c1cnn2c1CCC2
InChIInChI=1S/C8H12N6O2/c9-11-8(16)13-12-7(15)5-4-10-14-3-1-2-6(5)14/h4H,1-3,9H2,(H,12,15)(H2,11,13,16)
InChIKeyBXBLWDCWDFABMN-UHFFFAOYSA-N
MW224.22 g/mol
LogP-1.35
Rot. Bonds1

About 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea

1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea (PubChem CID 155182788) has the molecular formula C8H12N6O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea.

Molecular Properties

Compound Name1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea
PubChem CID155182788
Molecular FormulaC8H12N6O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea
SMILESNNC(=O)NNC(=O)c1cnn2c1CCC2
InChIInChI=1S/C8H12N6O2/c9-11-8(16)13-12-7(15)5-4-10-14-3-1-2-6(5)14/h4H,1-3,9H2,(H,12,15)(H2,11,13,16)
InChIKeyBXBLWDCWDFABMN-UHFFFAOYSA-N
XLogP-1.35
TPSA114.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-1.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea?
The IUPAC name of 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea (CID 155182788) is 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea.
What is the SMILES notation for 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea?
The canonical SMILES for 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea is NNC(=O)NNC(=O)c1cnn2c1CCC2.
What is the InChIKey of 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea?
The InChIKey is BXBLWDCWDFABMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O2/c9-11-8(16)13-12-7(15)5-4-10-14-3-1-2-6(5)14/h4H,1-3,9H2,(H,12,15)(H2,11,13,16).
What are the key properties of 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea?
1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea has a molecular weight of 224.22 g/mol, XLogP of -1.35, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazole-3-carbonylamino)urea is sourced from PubChem (CID 155182788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).