4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole

C10H15BrN2 — CID 121378410

IUPAC4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole
SMILESC[C@H]1CCCC[C@@H]1n1cc(Br)cn1
InChIInChI=1S/C10H15BrN2/c1-8-4-2-3-5-10(8)13-7-9(11)6-12-13/h6-8,10H,2-5H2,1H3/t8-,10-/m0/s1
InChIKeySMUSRVWUPCHTDF-WPRPVWTQSA-N
MW243.15 g/mol
LogP3.40
Rot. Bonds1

About 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole

4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole (PubChem CID 121378410) has the molecular formula C10H15BrN2 and a molecular weight of 243.15 g/mol. Its IUPAC name is 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole
PubChem CID121378410
Molecular FormulaC10H15BrN2
Molecular Weight243.15 g/mol
Exact Mass242.04
IUPAC Name4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole
SMILESC[C@H]1CCCC[C@@H]1n1cc(Br)cn1
InChIInChI=1S/C10H15BrN2/c1-8-4-2-3-5-10(8)13-7-9(11)6-12-13/h6-8,10H,2-5H2,1H3/t8-,10-/m0/s1
InChIKeySMUSRVWUPCHTDF-WPRPVWTQSA-N
XLogP3.40
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole?
The IUPAC name of 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole (CID 121378410) is 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole?
The canonical SMILES for 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole is C[C@H]1CCCC[C@@H]1n1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole?
The InChIKey is SMUSRVWUPCHTDF-WPRPVWTQSA-N. The full InChI is InChI=1S/C10H15BrN2/c1-8-4-2-3-5-10(8)13-7-9(11)6-12-13/h6-8,10H,2-5H2,1H3/t8-,10-/m0/s1.
What are the key properties of 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole?
4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole has a molecular weight of 243.15 g/mol, XLogP of 3.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(1S,2S)-2-methylcyclohexyl]pyrazole is sourced from PubChem (CID 121378410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).