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

C9H8BrF2N2O2- — CID 7017492

IUPAC2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
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)/p-1
InChIKeySJSXTDRAALFSRN-UHFFFAOYSA-M
MW294.08 g/mol
LogP1.21
Rot. Bonds4

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

2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate (PubChem CID 7017492) has the molecular formula C9H8BrF2N2O2- and a molecular weight of 294.08 g/mol. Its IUPAC name is 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Name2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
PubChem CID7017492
Molecular FormulaC9H8BrF2N2O2-
Molecular Weight294.08 g/mol
Exact Mass292.97
IUPAC Name2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate
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)/p-1
InChIKeySJSXTDRAALFSRN-UHFFFAOYSA-M
XLogP1.21
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.08
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl [4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]acetate
CID 3460028
2-(4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 1268293
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 19619539
(4-bromo-3-cyclopropyl-1H-pyrazol-1-yl)acetic acid
CID 19576771
Ethyl 2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetate
CID 6620904
ethyl 2-(4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetate
CID 667784
2-[5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 6485414
2-[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 7017068
2-(4-bromo-5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 7017493
2-[4-bromo-5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 17024731
2-[4-bromo-3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 17024748
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]propanoic acid
CID 19616931

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The IUPAC name of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate (CID 7017492) is 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate.
What is the SMILES notation for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
The canonical SMILES for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate 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]acetate?
The InChIKey is SJSXTDRAALFSRN-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate?
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate has a molecular weight of 294.08 g/mol, XLogP of 1.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 7017492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).