[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone

C14H12BrF3N2O2 — CID 3782913

IUPAC[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H12BrF3N2O2/c15-10-5-3-8(4-6-10)11-7-13(22,14(16,17)18)20(19-11)12(21)9-1-2-9/h3-6,9,22H,1-2,7H2
InChIKeyAACMTVUEMCPCHE-UHFFFAOYSA-N
MW377.16 g/mol
LogP3.05
Rot. Bonds2

About [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone

[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone (PubChem CID 3782913) has the molecular formula C14H12BrF3N2O2 and a molecular weight of 377.16 g/mol. Its IUPAC name is [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone
PubChem CID3782913
Molecular FormulaC14H12BrF3N2O2
Molecular Weight377.16 g/mol
Exact Mass376.00
IUPAC Name[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F
InChIInChI=1S/C14H12BrF3N2O2/c15-10-5-3-8(4-6-10)11-7-13(22,14(16,17)18)20(19-11)12(21)9-1-2-9/h3-6,9,22H,1-2,7H2
InChIKeyAACMTVUEMCPCHE-UHFFFAOYSA-N
XLogP3.05
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone?
The IUPAC name of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone (CID 3782913) is [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1N=C(c2ccc(Br)cc2)CC1(O)C(F)(F)F.
What is the InChIKey of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone?
The InChIKey is AACMTVUEMCPCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O2/c15-10-5-3-8(4-6-10)11-7-13(22,14(16,17)18)20(19-11)12(21)9-1-2-9/h3-6,9,22H,1-2,7H2.
What are the key properties of [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone?
[3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone has a molecular weight of 377.16 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-5-hydroxy-5-(trifluoromethyl)-4H-pyrazol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 3782913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).