N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide

C12H14BrN5O — CID 10471474

IUPACN-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESCn1c(/C=C\CNC(=O)c2cc(Br)c[nH]2)cnc1N
InChIInChI=1S/C12H14BrN5O/c1-18-9(7-17-12(18)14)3-2-4-15-11(19)10-5-8(13)6-16-10/h2-3,5-7,16H,4H2,1H3,(H2,14,17)(H,15,19)/b3-2-
InChIKeyIHGGTFLLONNOLE-IHWYPQMZSA-N
MW324.18 g/mol
LogP1.54
Rot. Bonds4

About N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide

N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide (PubChem CID 10471474) has the molecular formula C12H14BrN5O and a molecular weight of 324.18 g/mol. Its IUPAC name is N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide
PubChem CID10471474
Molecular FormulaC12H14BrN5O
Molecular Weight324.18 g/mol
Exact Mass323.04
IUPAC NameN-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide
SMILESCn1c(/C=C\CNC(=O)c2cc(Br)c[nH]2)cnc1N
InChIInChI=1S/C12H14BrN5O/c1-18-9(7-17-12(18)14)3-2-4-15-11(19)10-5-8(13)6-16-10/h2-3,5-7,16H,4H2,1H3,(H2,14,17)(H,15,19)/b3-2-
InChIKeyIHGGTFLLONNOLE-IHWYPQMZSA-N
XLogP1.54
TPSA88.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide (CID 10471474) is N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide is Cn1c(/C=C\CNC(=O)c2cc(Br)c[nH]2)cnc1N.
What is the InChIKey of N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide?
The InChIKey is IHGGTFLLONNOLE-IHWYPQMZSA-N. The full InChI is InChI=1S/C12H14BrN5O/c1-18-9(7-17-12(18)14)3-2-4-15-11(19)10-5-8(13)6-16-10/h2-3,5-7,16H,4H2,1H3,(H2,14,17)(H,15,19)/b3-2-.
What are the key properties of N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide?
N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide has a molecular weight of 324.18 g/mol, XLogP of 1.54, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(2-amino-3-methylimidazol-4-yl)prop-2-enyl]-4-bromo-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 10471474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).