4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid

C13H19BrN4O3 — CID 122023304

IUPAC4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O3/c14-10-8-16-18(9-10)11-3-6-17(7-4-11)13(21)15-5-1-2-12(19)20/h8-9,11H,1-7H2,(H,15,21)(H,19,20)
InChIKeyWSITUTFGZXPGJS-UHFFFAOYSA-N
MW359.22 g/mol
LogP1.86
Rot. Bonds5

About 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid

4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid (PubChem CID 122023304) has the molecular formula C13H19BrN4O3 and a molecular weight of 359.22 g/mol. Its IUPAC name is 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid
PubChem CID122023304
Molecular FormulaC13H19BrN4O3
Molecular Weight359.22 g/mol
Exact Mass358.06
IUPAC Name4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)N1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C13H19BrN4O3/c14-10-8-16-18(9-10)11-3-6-17(7-4-11)13(21)15-5-1-2-12(19)20/h8-9,11H,1-7H2,(H,15,21)(H,19,20)
InChIKeyWSITUTFGZXPGJS-UHFFFAOYSA-N
XLogP1.86
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic acid
CID 67027237
4-[(4-phenylpiperidine-1-carbonyl)amino]butanoic acid
CID 122021606
4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418
4-(4-bromopyrazol-1-yl)-N-[6-(triazol-2-yl)-3-pyridinyl]piperidine-1-carboxamide
CID 154806460
3-(4-bromopyrazol-1-yl)-N-(oxan-4-yl)pyrrolidine-1-carboxamide
CID 126946761
4-[(4-phenylpiperazine-1-carbonyl)amino]butanoic acid
CID 61183899
[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-(1-phenylcyclopropyl)methanone
CID 126946803
[4-(aminomethyl)oxan-4-yl]-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methanone
CID 120932337
(2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119782602
7-[(4-ethylpiperidine-1-carbonyl)amino]heptanoic acid
CID 61421852
4-(4-bromopyrazol-1-yl)cyclohexane-1-carbohydrazide
CID 142544413
6-[(4-ethylpiperidine-1-carbonyl)amino]hexanoic acid
CID 61421416

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid (CID 122023304) is 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid is O=C(O)CCCNC(=O)N1CCC(n2cc(Br)cn2)CC1.
What is the InChIKey of 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid?
The InChIKey is WSITUTFGZXPGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4O3/c14-10-8-16-18(9-10)11-3-6-17(7-4-11)13(21)15-5-1-2-12(19)20/h8-9,11H,1-7H2,(H,15,21)(H,19,20).
What are the key properties of 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid?
4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid has a molecular weight of 359.22 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromopyrazol-1-yl)piperidine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 122023304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).