N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide

C13H20BrN3O — CID 114148088

IUPACN-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCC(Br)CC2)cnn1C
InChIInChI=1S/C13H20BrN3O/c1-9-12(8-16-17(9)2)13(18)15-7-10-3-5-11(14)6-4-10/h8,10-11H,3-7H2,1-2H3,(H,15,18)
InChIKeyUVQYWHBWHLOZEV-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.41
Rot. Bonds3

About N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide

N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide (PubChem CID 114148088) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
PubChem CID114148088
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC NameN-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCC2CCC(Br)CC2)cnn1C
InChIInChI=1S/C13H20BrN3O/c1-9-12(8-16-17(9)2)13(18)15-7-10-3-5-11(14)6-4-10/h8,10-11H,3-7H2,1-2H3,(H,15,18)
InChIKeyUVQYWHBWHLOZEV-UHFFFAOYSA-N
XLogP2.41
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.41
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

N-[2-(cycloheptylamino)ethyl]-1,5-dimethylpyrazole-4-carboxamide
CID 81482919
methyl 2-chloro-3-[(1,5-dimethylpyrazole-4-carbonyl)amino]propanoate
CID 103492895
1,5-dimethyl-N-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)pyrazole-4-carboxamide
CID 126768716
N-[(4-bromocyclohexyl)methyl]-2-hydroxybenzamide
CID 114148036
N-(azetidin-3-yl)-1,5-dimethylpyrazole-4-carboxamide
CID 66187230
N-(2,3-dihydroxy-2-methylpropyl)-1,5-dimethylpyrazole-4-carboxamide
CID 66171165
N-[(4-bromocyclohexyl)methyl]-5-methylfuran-3-carboxamide
CID 106134580
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 80717583
N-(5-bromopentyl)-1,5-dimethylpyrazole-4-carboxamide
CID 107322076
N-(cyclopropylmethyl)-1,5-dimethyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 115532694
N-(1-adamantylmethyl)-1,5-dimethylpyrazole-4-carboxamide
CID 19474036
N-[(4-bromocyclohexyl)methyl]-3-chloropyridine-4-carboxamide
CID 106134901

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide (CID 114148088) is N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide is Cc1c(C(=O)NCC2CCC(Br)CC2)cnn1C.
What is the InChIKey of N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide?
The InChIKey is UVQYWHBWHLOZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9-12(8-16-17(9)2)13(18)15-7-10-3-5-11(14)6-4-10/h8,10-11H,3-7H2,1-2H3,(H,15,18).
What are the key properties of N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide?
N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide has a molecular weight of 314.23 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromocyclohexyl)methyl]-1,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 114148088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).