(2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

C15H17BrIN3O — CID 97185030

IUPAC(2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)Nc1ccc(Br)c(I)c1
InChIInChI=1S/C15H17BrIN3O/c1-8(14-9(2)19-20(4)10(14)3)15(21)18-11-5-6-12(16)13(17)7-11/h5-8H,1-4H3,(H,18,21)/t8-/m1/s1
InChIKeyGYGGVIHKDUBCFP-MRVPVSSYSA-N
MW462.13 g/mol
LogP4.15
Rot. Bonds3

About (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide

(2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 97185030) has the molecular formula C15H17BrIN3O and a molecular weight of 462.13 g/mol. Its IUPAC name is (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID97185030
Molecular FormulaC15H17BrIN3O
Molecular Weight462.13 g/mol
Exact Mass460.96
IUPAC Name(2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1[C@@H](C)C(=O)Nc1ccc(Br)c(I)c1
InChIInChI=1S/C15H17BrIN3O/c1-8(14-9(2)19-20(4)10(14)3)15(21)18-11-5-6-12(16)13(17)7-11/h5-8H,1-4H3,(H,18,21)/t8-/m1/s1
InChIKeyGYGGVIHKDUBCFP-MRVPVSSYSA-N
XLogP4.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.13
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-(3-fluoro-4-methylsulfanylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95777399
N-(4-bromo-3-iodophenyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 113231155
3-methylsulfonyl-5-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]benzoic acid
CID 119257722
(2S)-N-(5-propan-2-yl-1H-pyrazol-3-yl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 94866482
N-[1-methyl-3-(1-methylimidazol-2-yl)pyrazol-5-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 127595040
1-(4-bromo-3-iodophenyl)-3-propan-2-ylurea
CID 130158679
(2R)-N-(4-fluoro-2-nitrophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95598671
N-(4-bromo-3-methylphenyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)propanamide
CID 20950809
(2R)-N-(2-fluoro-5-pyrrol-1-ylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95290074
(2S)-N-(2,4-difluoro-6-phenylphenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 97065122
2-[2-(1,3,5-trimethylpyrazol-4-yl)propanoylamino]butanoic acid
CID 119223550
N'-[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)propanoyl]thiophene-2-carbohydrazide
CID 97001668

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 97185030) is (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1[C@@H](C)C(=O)Nc1ccc(Br)c(I)c1.
What is the InChIKey of (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is GYGGVIHKDUBCFP-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H17BrIN3O/c1-8(14-9(2)19-20(4)10(14)3)15(21)18-11-5-6-12(16)13(17)7-11/h5-8H,1-4H3,(H,18,21)/t8-/m1/s1.
What are the key properties of (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide?
(2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 462.13 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(4-bromo-3-iodophenyl)-2-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 97185030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).