N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide

C16H18BrClN2O — CID 107574915

IUPACN-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(Cl)cn2C(C)C)cc(C)c1Br
InChIInChI=1S/C16H18BrClN2O/c1-9(2)20-8-12(18)7-14(20)16(21)19-13-5-10(3)15(17)11(4)6-13/h5-9H,1-4H3,(H,19,21)
InChIKeyQRZAKCIXUIRNAH-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.35
Rot. Bonds3

About N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide

N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 107574915) has the molecular formula C16H18BrClN2O and a molecular weight of 369.69 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID107574915
Molecular FormulaC16H18BrClN2O
Molecular Weight369.69 g/mol
Exact Mass368.03
IUPAC NameN-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
SMILESCc1cc(NC(=O)c2cc(Cl)cn2C(C)C)cc(C)c1Br
InChIInChI=1S/C16H18BrClN2O/c1-9(2)20-8-12(18)7-14(20)16(21)19-13-5-10(3)15(17)11(4)6-13/h5-9H,1-4H3,(H,19,21)
InChIKeyQRZAKCIXUIRNAH-UHFFFAOYSA-N
XLogP5.35
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(3,5-dichlorophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640867
N-(5-bromo-3-methyl-2-pyridinyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide
CID 83171095
4-chloro-N-(3-chloro-4-hydroxyphenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 64787134
3-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)amino]benzoic acid
CID 43640030
4-bromo-N-(5-chloro-2-methylphenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43641233
4-chloro-N-[3-(hydroxymethyl)phenyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 61000804
4-bromo-N-(4-bromophenyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43640158
4-chloro-N-(1H-imidazol-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 63565403
4-chloro-N-[2-(methylamino)ethyl]-1-propan-2-ylpyrrole-2-carboxamide
CID 62659651
4-chloro-1-propan-2-yl-N-prop-2-ynylpyrrole-2-carboxamide
CID 61345032
4-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-propan-2-ylpyrrole-2-carboxamide
CID 107845959
4-bromo-N-(2-methyl-4-pyridinyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 79035675

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide (CID 107574915) is N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide is Cc1cc(NC(=O)c2cc(Cl)cn2C(C)C)cc(C)c1Br.
What is the InChIKey of N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is QRZAKCIXUIRNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O/c1-9(2)20-8-12(18)7-14(20)16(21)19-13-5-10(3)15(17)11(4)6-13/h5-9H,1-4H3,(H,19,21).
What are the key properties of N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide?
N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 369.69 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3,5-dimethylphenyl)-4-chloro-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 107574915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).