2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid

C10H11BrF2N2O2 — CID 118309347

IUPAC2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(F)CC1c1[nH]ncc1Br
InChIInChI=1S/C10H11BrF2N2O2/c11-7-4-14-15-8(7)6-3-10(12,13)2-1-5(6)9(16)17/h4-6H,1-3H2,(H,14,15)(H,16,17)
InChIKeyRUOPVNRXJRJGRT-UHFFFAOYSA-N
MW309.11 g/mol
LogP2.78
Rot. Bonds2

About 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid

2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid (PubChem CID 118309347) has the molecular formula C10H11BrF2N2O2 and a molecular weight of 309.11 g/mol. Its IUPAC name is 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid
PubChem CID118309347
Molecular FormulaC10H11BrF2N2O2
Molecular Weight309.11 g/mol
Exact Mass308.00
IUPAC Name2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(F)(F)CC1c1[nH]ncc1Br
InChIInChI=1S/C10H11BrF2N2O2/c11-7-4-14-15-8(7)6-3-10(12,13)2-1-5(6)9(16)17/h4-6H,1-3H2,(H,14,15)(H,16,17)
InChIKeyRUOPVNRXJRJGRT-UHFFFAOYSA-N
XLogP2.78
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.11
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid?
The IUPAC name of 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid (CID 118309347) is 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid is O=C(O)C1CCC(F)(F)CC1c1[nH]ncc1Br.
What is the InChIKey of 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid?
The InChIKey is RUOPVNRXJRJGRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N2O2/c11-7-4-14-15-8(7)6-3-10(12,13)2-1-5(6)9(16)17/h4-6H,1-3H2,(H,14,15)(H,16,17).
What are the key properties of 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid?
2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid has a molecular weight of 309.11 g/mol, XLogP of 2.78, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-1H-pyrazol-5-yl)-4,4-difluorocyclohexane-1-carboxylic acid is sourced from PubChem (CID 118309347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).