N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine

C13H21BrN4O — CID 104930942

IUPACN-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
SMILESCCc1nn(C)c(CN2CCC(=NO)C(C)C2)c1Br
InChIInChI=1S/C13H21BrN4O/c1-4-10-13(14)12(17(3)15-10)8-18-6-5-11(16-19)9(2)7-18/h9,19H,4-8H2,1-3H3
InChIKeyHSICWGPVHQTLFR-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.42
Rot. Bonds3

About N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine

N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine (PubChem CID 104930942) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
PubChem CID104930942
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC NameN-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine
SMILESCCc1nn(C)c(CN2CCC(=NO)C(C)C2)c1Br
InChIInChI=1S/C13H21BrN4O/c1-4-10-13(14)12(17(3)15-10)8-18-6-5-11(16-19)9(2)7-18/h9,19H,4-8H2,1-3H3
InChIKeyHSICWGPVHQTLFR-UHFFFAOYSA-N
XLogP2.42
TPSA53.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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]-3-methylpiperidin-4-one
CID 114500385
N-[3-methyl-1-[(2-methyltetrazol-5-yl)methyl]piperidin-4-ylidene]hydroxylamine
CID 107043401
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107161822
methyl 4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]morpholine-2-carboxylate
CID 115537320
1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-4-methylpiperidine-4-carbothioamide
CID 107161541
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
2-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79943682
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methyl-1,4-thiazinane 1,1-dioxide
CID 102885984
(3R)-1-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]pyrrolidin-3-amine
CID 115301850
4-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(bromomethyl)-5-methylmorpholine
CID 81209910
1-[(4-chloro-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrolidine-3,4-diol
CID 106672188

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine?
The IUPAC name of N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine (CID 104930942) is N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine?
The canonical SMILES for N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine is CCc1nn(C)c(CN2CCC(=NO)C(C)C2)c1Br.
What is the InChIKey of N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine?
The InChIKey is HSICWGPVHQTLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-4-10-13(14)12(17(3)15-10)8-18-6-5-11(16-19)9(2)7-18/h9,19H,4-8H2,1-3H3.
What are the key properties of N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine?
N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine has a molecular weight of 329.24 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-3-methylpiperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 104930942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).