N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide

C22H21BrN4O3 — CID 167889610

IUPACN'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide
SMILESCC(NC(=O)CCC(=O)Nc1[nH]ncc1-c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN4O3/c1-14(21(30)16-7-9-17(23)10-8-16)25-19(28)11-12-20(29)26-22-18(13-24-27-22)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,25,28)(H2,24,26,27,29)
InChIKeySMWHKULFYYQPJC-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.95
Rot. Bonds8

About N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide

N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide (PubChem CID 167889610) has the molecular formula C22H21BrN4O3 and a molecular weight of 469.34 g/mol. Its IUPAC name is N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide.

Molecular Properties

Compound NameN'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide
PubChem CID167889610
Molecular FormulaC22H21BrN4O3
Molecular Weight469.34 g/mol
Exact Mass468.08
IUPAC NameN'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide
SMILESCC(NC(=O)CCC(=O)Nc1[nH]ncc1-c1ccccc1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H21BrN4O3/c1-14(21(30)16-7-9-17(23)10-8-16)25-19(28)11-12-20(29)26-22-18(13-24-27-22)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,25,28)(H2,24,26,27,29)
InChIKeySMWHKULFYYQPJC-UHFFFAOYSA-N
XLogP3.95
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-bromophenyl)-1-oxopropan-2-yl]-4-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-4-oxobutanamide
CID 167845803
N-[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl]-N'-ethyl-N'-(4-fluorophenyl)butanediamide
CID 95763419
4-[[1-(4-methylphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 146014920
4-(4-bromophenyl)-2-methyl-1-phenylbutane-1,4-dione
CID 173018498
N-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-3-phenoxypropanamide
CID 155919581
[(2R)-1-oxo-1-phenylpropan-2-yl] 4-(4-bromoanilino)-4-oxobutanoate
CID 2175918
N-(4-phenyl-1H-pyrazol-5-yl)-2-(thiophen-2-ylsulfonylamino)acetamide
CID 157013863
(2R)-3-[cyclopropyl-[4-oxo-4-[[(2S)-1-oxo-1-phenylpropan-2-yl]amino]butanoyl]amino]-2-methylpropanoic acid
CID 97338824
3-[(4-bromophenyl)sulfonylamino]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009303
N-[(1R)-1-(4-bromophenyl)ethyl]-4-(3-phenyl-1H-pyrazol-5-yl)benzamide
CID 93017305
(2R)-1-(4-bromophenyl)-2-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 7908448
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-4-oxo-4-(4-phenylphenyl)butanamide
CID 9470610

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide?
The IUPAC name of N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide (CID 167889610) is N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide.
What is the SMILES notation for N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide?
The canonical SMILES for N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide is CC(NC(=O)CCC(=O)Nc1[nH]ncc1-c1ccccc1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide?
The InChIKey is SMWHKULFYYQPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O3/c1-14(21(30)16-7-9-17(23)10-8-16)25-19(28)11-12-20(29)26-22-18(13-24-27-22)15-5-3-2-4-6-15/h2-10,13-14H,11-12H2,1H3,(H,25,28)(H2,24,26,27,29).
What are the key properties of N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide?
N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide has a molecular weight of 469.34 g/mol, XLogP of 3.95, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-bromophenyl)-1-oxopropan-2-yl]-N-(4-phenyl-1H-pyrazol-5-yl)butanediamide is sourced from PubChem (CID 167889610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).