4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide

C13H17N7O2 — CID 135616733

IUPAC4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide
SMILES[H]/N=C(N)/C=C/NC(=O)c1cc(NC(=O)C2CCC(N)=N2)c[nH]1
InChIInChI=1S/C13H17N7O2/c14-10(15)3-4-17-12(21)9-5-7(6-18-9)19-13(22)8-1-2-11(16)20-8/h3-6,8,18H,1-2H2,(H3,14,15)(H2,16,20)(H,17,21)(H,19,22)/b4-3+
InChIKeyLQPIARFCQJVRNW-ONEGZZNKSA-N
MW303.33 g/mol
LogP-0.35
Rot. Bonds5

About 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide

4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide (PubChem CID 135616733) has the molecular formula C13H17N7O2 and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide
PubChem CID135616733
Molecular FormulaC13H17N7O2
Molecular Weight303.33 g/mol
Exact Mass303.14
IUPAC Name4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide
SMILES[H]/N=C(N)/C=C/NC(=O)c1cc(NC(=O)C2CCC(N)=N2)c[nH]1
InChIInChI=1S/C13H17N7O2/c14-10(15)3-4-17-12(21)9-5-7(6-18-9)19-13(22)8-1-2-11(16)20-8/h3-6,8,18H,1-2H2,(H3,14,15)(H2,16,20)(H,17,21)(H,19,22)/b4-3+
InChIKeyLQPIARFCQJVRNW-ONEGZZNKSA-N
XLogP-0.35
TPSA162.24 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.33
LogP ≤ 5-0.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide (CID 135616733) is 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide is [H]/N=C(N)/C=C/NC(=O)c1cc(NC(=O)C2CCC(N)=N2)c[nH]1.
What is the InChIKey of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide?
The InChIKey is LQPIARFCQJVRNW-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H17N7O2/c14-10(15)3-4-17-12(21)9-5-7(6-18-9)19-13(22)8-1-2-11(16)20-8/h3-6,8,18H,1-2H2,(H3,14,15)(H2,16,20)(H,17,21)(H,19,22)/b4-3+.
What are the key properties of 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide?
4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide has a molecular weight of 303.33 g/mol, XLogP of -0.35, 5 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl)amino]-N-[(E)-3-amino-3-iminoprop-1-enyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135616733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).