N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

C14H22BrN3O — CID 113275160

IUPACN-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC2CCCCC2Br)n(C)n1
InChIInChI=1S/C14H22BrN3O/c1-3-11-8-13(18(2)17-11)14(19)16-9-10-6-4-5-7-12(10)15/h8,10,12H,3-7,9H2,1-2H3,(H,16,19)
InChIKeyNTVXHJGHVVWGAY-UHFFFAOYSA-N
MW328.25 g/mol
LogP2.67
Rot. Bonds4

About N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide

N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 113275160) has the molecular formula C14H22BrN3O and a molecular weight of 328.25 g/mol. Its IUPAC name is N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID113275160
Molecular FormulaC14H22BrN3O
Molecular Weight328.25 g/mol
Exact Mass327.09
IUPAC NameN-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC2CCCCC2Br)n(C)n1
InChIInChI=1S/C14H22BrN3O/c1-3-11-8-13(18(2)17-11)14(19)16-9-10-6-4-5-7-12(10)15/h8,10,12H,3-7,9H2,1-2H3,(H,16,19)
InChIKeyNTVXHJGHVVWGAY-UHFFFAOYSA-N
XLogP2.67
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-ethyl-N-[(3-ethylpiperidin-2-yl)methyl]-1-methylpyrazole-5-carboxamide
CID 82735356
3-ethyl-1-methyl-N-(pyrrolidin-2-ylmethyl)pyrazole-5-carboxamide
CID 66122699
N-(2-aminocyclohexyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66121735
N-(2-bromo-2-cyclopropylethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114315903
N-[(2-bromocyclohexyl)methyl]-1-methylimidazole-4-carboxamide
CID 107975123
3-ethyl-N-[(1-hydroxycyclopentyl)methyl]-1-methylpyrazole-5-carboxamide
CID 66121924
cyclohexyl-(3-ethyl-1-methylpyrazol-5-yl)methanone
CID 105076841
3-ethyl-1-methyl-N-(2-piperidin-2-ylethyl)pyrazole-5-carboxamide
CID 66120526
N-(2-chlorocyclohexyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114301286
N-(2-bromopropyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 114308825
N-[(4-bromocyclohexyl)methyl]-1,3-diethylpyrazole-5-carboxamide
CID 106134795
N-(cyanomethyl)-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66122287

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 113275160) is N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NCC2CCCCC2Br)n(C)n1.
What is the InChIKey of N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is NTVXHJGHVVWGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3O/c1-3-11-8-13(18(2)17-11)14(19)16-9-10-6-4-5-7-12(10)15/h8,10,12H,3-7,9H2,1-2H3,(H,16,19).
What are the key properties of N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 328.25 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromocyclohexyl)methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 113275160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).