1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide

C14H24BrN5O — CID 107161822

IUPAC1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
SMILESCCc1nn(C)c(CN2CCC(C)(C(N)=NO)CC2)c1Br
InChIInChI=1S/C14H24BrN5O/c1-4-10-12(15)11(19(3)17-10)9-20-7-5-14(2,6-8-20)13(16)18-21/h21H,4-9H2,1-3H3,(H2,16,18)
InChIKeyLFDLZCCALGAPQX-UHFFFAOYSA-N
MW358.28 g/mol
LogP2.09
Rot. Bonds4

About 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide

1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide (PubChem CID 107161822) has the molecular formula C14H24BrN5O and a molecular weight of 358.28 g/mol. Its IUPAC name is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide.

Molecular Properties

Compound Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
PubChem CID107161822
Molecular FormulaC14H24BrN5O
Molecular Weight358.28 g/mol
Exact Mass357.12
IUPAC Name1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
SMILESCCc1nn(C)c(CN2CCC(C)(C(N)=NO)CC2)c1Br
InChIInChI=1S/C14H24BrN5O/c1-4-10-12(15)11(19(3)17-10)9-20-7-5-14(2,6-8-20)13(16)18-21/h21H,4-9H2,1-3H3,(H2,16,18)
InChIKeyLFDLZCCALGAPQX-UHFFFAOYSA-N
XLogP2.09
TPSA79.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide
CID 107161541
1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carboximidamide
CID 107162109
N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
CID 104930942
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidin-4-ol
CID 81115995
N'-hydroxy-4-methyl-1-[(6-methyl-2-pyridinyl)methyl]piperidine-4-carboximidamide
CID 107161936
1-decyl-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161754
1-heptyl-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161726
1-[1-(aminomethyl)cyclopropyl]-2-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)ethanone
CID 116601374
4-(2-bromoethoxy)-1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]piperidine
CID 82690876
4-bromo-5-(bromomethyl)-3-ethyl-1-methylpyrazole
CID 81223578
1-[(3-bromo-4-fluorophenyl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161861
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-one
CID 114500385

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
The IUPAC name of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide (CID 107161822) is 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide.
What is the SMILES notation for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
The canonical SMILES for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide is CCc1nn(C)c(CN2CCC(C)(C(N)=NO)CC2)c1Br.
What is the InChIKey of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
The InChIKey is LFDLZCCALGAPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN5O/c1-4-10-12(15)11(19(3)17-10)9-20-7-5-14(2,6-8-20)13(16)18-21/h21H,4-9H2,1-3H3,(H2,16,18).
What are the key properties of 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide?
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide has a molecular weight of 358.28 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide is sourced from PubChem (CID 107161822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).