4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile

C19H14BrN3O — CID 1040369

IUPAC4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C19H14BrN3O/c1-12-16(11-21)17(22)18(23(12)15-5-3-2-4-6-15)19(24)13-7-9-14(20)10-8-13/h2-10H,22H2,1H3
InChIKeyWZMXHSXFFNIMFZ-UHFFFAOYSA-N
MW380.25 g/mol
LogP4.23
Rot. Bonds3

About 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile

4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile (PubChem CID 1040369) has the molecular formula C19H14BrN3O and a molecular weight of 380.25 g/mol. Its IUPAC name is 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile.

Molecular Properties

Compound Name4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile
PubChem CID1040369
Molecular FormulaC19H14BrN3O
Molecular Weight380.25 g/mol
Exact Mass379.03
IUPAC Name4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile
SMILESCc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1
InChIInChI=1S/C19H14BrN3O/c1-12-16(11-21)17(22)18(23(12)15-5-3-2-4-6-15)19(24)13-7-9-14(20)10-8-13/h2-10H,22H2,1H3
InChIKeyWZMXHSXFFNIMFZ-UHFFFAOYSA-N
XLogP4.23
TPSA71.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.25
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile?
The IUPAC name of 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile (CID 1040369) is 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile.
What is the SMILES notation for 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile?
The canonical SMILES for 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile is Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccccc1.
What is the InChIKey of 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile?
The InChIKey is WZMXHSXFFNIMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrN3O/c1-12-16(11-21)17(22)18(23(12)15-5-3-2-4-6-15)19(24)13-7-9-14(20)10-8-13/h2-10H,22H2,1H3.
What are the key properties of 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile?
4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile has a molecular weight of 380.25 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(4-bromobenzoyl)-2-methyl-1-phenylpyrrole-3-carbonitrile is sourced from PubChem (CID 1040369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).