N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide

C11H13N5O — CID 5388709

IUPACN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide
SMILESNc1ncc(/C=C/CNC(=O)c2ccc[nH]2)[nH]1
InChIInChI=1S/C11H13N5O/c12-11-15-7-8(16-11)3-1-6-14-10(17)9-4-2-5-13-9/h1-5,7,13H,6H2,(H,14,17)(H3,12,15,16)/b3-1+
InChIKeyPJKFCZYTTBYEHL-HNQUOIGGSA-N
MW231.26 g/mol
LogP0.76
Rot. Bonds4

About N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide

N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide (PubChem CID 5388709) has the molecular formula C11H13N5O and a molecular weight of 231.26 g/mol. Its IUPAC name is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide
PubChem CID5388709
Molecular FormulaC11H13N5O
Molecular Weight231.26 g/mol
Exact Mass231.11
IUPAC NameN-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide
SMILESNc1ncc(/C=C/CNC(=O)c2ccc[nH]2)[nH]1
InChIInChI=1S/C11H13N5O/c12-11-15-7-8(16-11)3-1-6-14-10(17)9-4-2-5-13-9/h1-5,7,13H,6H2,(H,14,17)(H3,12,15,16)/b3-1+
InChIKeyPJKFCZYTTBYEHL-HNQUOIGGSA-N
XLogP0.76
TPSA99.59 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide (CID 5388709) is N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide is Nc1ncc(/C=C/CNC(=O)c2ccc[nH]2)[nH]1.
What is the InChIKey of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PJKFCZYTTBYEHL-HNQUOIGGSA-N. The full InChI is InChI=1S/C11H13N5O/c12-11-15-7-8(16-11)3-1-6-14-10(17)9-4-2-5-13-9/h1-5,7,13H,6H2,(H,14,17)(H3,12,15,16)/b3-1+.
What are the key properties of N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide?
N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide has a molecular weight of 231.26 g/mol, XLogP of 0.76, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-amino-1H-imidazol-5-yl)prop-2-enyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 5388709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).