2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide

C19H25BrN4O3 — CID 86891031

IUPAC2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
SMILESCC(C)CC(NC(=O)CCCOc1cccc(Br)c1)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C19H25BrN4O3/c1-13(2)11-16(19(26)23-17-8-9-21-24-17)22-18(25)7-4-10-27-15-6-3-5-14(20)12-15/h3,5-6,8-9,12-13,16H,4,7,10-11H2,1-2H3,(H,22,25)(H2,21,23,24,26)
InChIKeyKPRQAUJCVYVHJJ-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.50
Rot. Bonds10

About 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide

2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide (PubChem CID 86891031) has the molecular formula C19H25BrN4O3 and a molecular weight of 437.34 g/mol. Its IUPAC name is 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide.

Molecular Properties

Compound Name2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
PubChem CID86891031
Molecular FormulaC19H25BrN4O3
Molecular Weight437.34 g/mol
Exact Mass436.11
IUPAC Name2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
SMILESCC(C)CC(NC(=O)CCCOc1cccc(Br)c1)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C19H25BrN4O3/c1-13(2)11-16(19(26)23-17-8-9-21-24-17)22-18(25)7-4-10-27-15-6-3-5-14(20)12-15/h3,5-6,8-9,12-13,16H,4,7,10-11H2,1-2H3,(H,22,25)(H2,21,23,24,26)
InChIKeyKPRQAUJCVYVHJJ-UHFFFAOYSA-N
XLogP3.50
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3,4-dimethylphenoxy)propanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86891039
4-(3-bromophenoxy)-N-butan-2-ylbutanamide
CID 112759657
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 86891237
N-(1-amino-4-methylpentan-2-yl)-3-(3-bromophenoxy)propanamide;hydrochloride
CID 119586507
2-[(3-fluorophenyl)carbamoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide
CID 71879025
(2R)-2-[4-(3-acetylphenoxy)butanoylamino]-4-methylpentanoic acid
CID 119364270
4-methyl-2-[[4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanoyl]amino]-N-(1H-pyrazol-5-yl)pentanamide
CID 86891042
4-(3-bromophenoxy)-N-tert-butylbutanamide
CID 112763236
(2S)-2-[4-(3-bromophenoxy)butanoylamino]pent-4-ynamide
CID 97057354
(2R)-4-methyl-N-(1H-pyrazol-5-yl)-2-[[(2R)-2-pyrazol-1-ylpropanoyl]amino]pentanamide
CID 97009444
N-(2-amino-2-oxo-1-phenylethyl)-4-(3-bromophenoxy)butanamide
CID 51308711
(2S)-2-[3-(3-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 61136254

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
The IUPAC name of 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide (CID 86891031) is 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide.
What is the SMILES notation for 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
The canonical SMILES for 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide is CC(C)CC(NC(=O)CCCOc1cccc(Br)c1)C(=O)Nc1ccn[nH]1.
What is the InChIKey of 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
The InChIKey is KPRQAUJCVYVHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN4O3/c1-13(2)11-16(19(26)23-17-8-9-21-24-17)22-18(25)7-4-10-27-15-6-3-5-14(20)12-15/h3,5-6,8-9,12-13,16H,4,7,10-11H2,1-2H3,(H,22,25)(H2,21,23,24,26).
What are the key properties of 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide?
2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide has a molecular weight of 437.34 g/mol, XLogP of 3.50, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromophenoxy)butanoylamino]-4-methyl-N-(1H-pyrazol-5-yl)pentanamide is sourced from PubChem (CID 86891031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).