2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid

C9H9BrF2N2O2 — CID 7017493

IUPAC2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c(Br)c1C1CC1
InChIInChI=1S/C9H9BrF2N2O2/c10-6-7(9(11)12)13-14(3-5(15)16)8(6)4-1-2-4/h4,9H,1-3H2,(H,15,16)
InChIKeySJSXTDRAALFSRN-UHFFFAOYSA-N
MW295.08 g/mol
LogP2.55
Rot. Bonds4

About 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid

2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 7017493) has the molecular formula C9H9BrF2N2O2 and a molecular weight of 295.08 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID7017493
Molecular FormulaC9H9BrF2N2O2
Molecular Weight295.08 g/mol
Exact Mass293.98
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(C(F)F)c(Br)c1C1CC1
InChIInChI=1S/C9H9BrF2N2O2/c10-6-7(9(11)12)13-14(3-5(15)16)8(6)4-1-2-4/h4,9H,1-3H2,(H,15,16)
InChIKeySJSXTDRAALFSRN-UHFFFAOYSA-N
XLogP2.55
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.08
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid (CID 7017493) is 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid is O=C(O)Cn1nc(C(F)F)c(Br)c1C1CC1.
What is the InChIKey of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is SJSXTDRAALFSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2N2O2/c10-6-7(9(11)12)13-14(3-5(15)16)8(6)4-1-2-4/h4,9H,1-3H2,(H,15,16).
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 295.08 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 7017493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).