4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide

C12H18BrN3O — CID 903382

IUPAC4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NC2CCCCCC2)n1
InChIInChI=1S/C12H18BrN3O/c1-16-8-10(13)11(15-16)12(17)14-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeyXOBZFTCYNASJAT-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.64
Rot. Bonds2

About 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide

4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide (PubChem CID 903382) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide
PubChem CID903382
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide
SMILESCn1cc(Br)c(C(=O)NC2CCCCCC2)n1
InChIInChI=1S/C12H18BrN3O/c1-16-8-10(13)11(15-16)12(17)14-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17)
InChIKeyXOBZFTCYNASJAT-UHFFFAOYSA-N
XLogP2.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-5-carboxamide
CID 750357
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]azepane
CID 903069
4-bromo-N-cyclooctyl-1-ethyl-1H-pyrazole-5-carboxamide
CID 831883
4-bromo-N-cyclooctyl-1-methyl-1H-pyrazole-5-carboxamide
CID 844722
4-bromo-N-cycloheptyl-1-methyl-1H-pyrazole-5-carboxamide
CID 903183
4-bromo-N-cyclopentyl-1-methyl-1H-pyrazole-5-carboxamide
CID 903308
1-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]azepane
CID 1219586
(4-Bromo-2-methylpyrazol-3-yl)-pyrrolidin-1-ylmethanone
CID 1219595
N-(2-adamantyl)-4-bromo-1-methyl-3-pyrazolecarboxamide
CID 844286
4-chloro-N-cycloheptyl-1-methyl-1H-pyrazole-3-carboxamide
CID 892375
4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-3-carboxamide
CID 661401
N-cyclopentyl-4-iodo-1-methyl-1H-pyrazole-3-carboxamide
CID 903107

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide?
The IUPAC name of 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide (CID 903382) is 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide is Cn1cc(Br)c(C(=O)NC2CCCCCC2)n1.
What is the InChIKey of 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide?
The InChIKey is XOBZFTCYNASJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-16-8-10(13)11(15-16)12(17)14-9-6-4-2-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17).
What are the key properties of 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide?
4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide has a molecular weight of 300.20 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 903382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).