4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole

C10H13BrF2N2 — CID 130991715

IUPAC4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole
SMILESFC1(F)CCCCC1Cn1cc(Br)cn1
InChIInChI=1S/C10H13BrF2N2/c11-9-5-14-15(7-9)6-8-3-1-2-4-10(8,12)13/h5,7-8H,1-4,6H2
InChIKeyNKZAQIOESWVSPN-UHFFFAOYSA-N
MW279.13 g/mol
LogP3.47
Rot. Bonds2

About 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole

4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole (PubChem CID 130991715) has the molecular formula C10H13BrF2N2 and a molecular weight of 279.13 g/mol. Its IUPAC name is 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole.

Molecular Properties

Compound Name4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole
PubChem CID130991715
Molecular FormulaC10H13BrF2N2
Molecular Weight279.13 g/mol
Exact Mass278.02
IUPAC Name4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole
SMILESFC1(F)CCCCC1Cn1cc(Br)cn1
InChIInChI=1S/C10H13BrF2N2/c11-9-5-14-15(7-9)6-8-3-1-2-4-10(8,12)13/h5,7-8H,1-4,6H2
InChIKeyNKZAQIOESWVSPN-UHFFFAOYSA-N
XLogP3.47
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole?
The IUPAC name of 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole (CID 130991715) is 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole.
What is the SMILES notation for 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole?
The canonical SMILES for 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole is FC1(F)CCCCC1Cn1cc(Br)cn1.
What is the InChIKey of 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole?
The InChIKey is NKZAQIOESWVSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2N2/c11-9-5-14-15(7-9)6-8-3-1-2-4-10(8,12)13/h5,7-8H,1-4,6H2.
What are the key properties of 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole?
4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole has a molecular weight of 279.13 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[(2,2-difluorocyclohexyl)methyl]pyrazole is sourced from PubChem (CID 130991715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).