4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide

C13H20BrN3O2 — CID 95619711

IUPAC4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide
SMILESC[C@H]1CCCC[C@@H]1OCCNC(=O)c1[nH]ncc1Br
InChIInChI=1S/C13H20BrN3O2/c1-9-4-2-3-5-11(9)19-7-6-15-13(18)12-10(14)8-16-17-12/h8-9,11H,2-7H2,1H3,(H,15,18)(H,16,17)/t9-,11-/m0/s1
InChIKeyOWFZULMHHDAHIS-ONGXEEELSA-N
MW330.23 g/mol
LogP2.50
Rot. Bonds5

About 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide

4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide (PubChem CID 95619711) has the molecular formula C13H20BrN3O2 and a molecular weight of 330.23 g/mol. Its IUPAC name is 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide
PubChem CID95619711
Molecular FormulaC13H20BrN3O2
Molecular Weight330.23 g/mol
Exact Mass329.07
IUPAC Name4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide
SMILESC[C@H]1CCCC[C@@H]1OCCNC(=O)c1[nH]ncc1Br
InChIInChI=1S/C13H20BrN3O2/c1-9-4-2-3-5-11(9)19-7-6-15-13(18)12-10(14)8-16-17-12/h8-9,11H,2-7H2,1H3,(H,15,18)(H,16,17)/t9-,11-/m0/s1
InChIKeyOWFZULMHHDAHIS-ONGXEEELSA-N
XLogP2.50
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide (CID 95619711) is 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide is C[C@H]1CCCC[C@@H]1OCCNC(=O)c1[nH]ncc1Br.
What is the InChIKey of 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide?
The InChIKey is OWFZULMHHDAHIS-ONGXEEELSA-N. The full InChI is InChI=1S/C13H20BrN3O2/c1-9-4-2-3-5-11(9)19-7-6-15-13(18)12-10(14)8-16-17-12/h8-9,11H,2-7H2,1H3,(H,15,18)(H,16,17)/t9-,11-/m0/s1.
What are the key properties of 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide?
4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide has a molecular weight of 330.23 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 95619711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).