1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H7BrClF3N2O2 — CID 63276738

IUPAC1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C12H7BrClF3N2O2/c13-7-3-1-2-6(4-7)5-19-10(14)8(11(20)21)9(18-19)12(15,16)17/h1-4H,5H2,(H,20,21)
InChIKeyTULJAXLAVRADDS-UHFFFAOYSA-N
MW383.55 g/mol
LogP4.06
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 63276738) has the molecular formula C12H7BrClF3N2O2 and a molecular weight of 383.55 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID63276738
Molecular FormulaC12H7BrClF3N2O2
Molecular Weight383.55 g/mol
Exact Mass381.93
IUPAC Name1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(Cc2cccc(Br)c2)c1Cl
InChIInChI=1S/C12H7BrClF3N2O2/c13-7-3-1-2-6(4-7)5-19-10(14)8(11(20)21)9(18-19)12(15,16)17/h1-4H,5H2,(H,20,21)
InChIKeyTULJAXLAVRADDS-UHFFFAOYSA-N
XLogP4.06
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 63788260
1-[(3-bromophenyl)methyl]-3-(trifluoromethyl)pyrazole-5-carboxylic acid
CID 132586291
5-chloro-1-[(2-methylphenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 63272194
[1-[(3-bromophenyl)methyl]-3-tert-butyl-5-chloropyrazol-4-yl]methanol
CID 63276258
[1-[(3-bromophenyl)methyl]-5-chloropyrazol-4-yl]methanol
CID 115068526
[1-benzyl-5-chloro-3-(trifluoromethyl)pyrazol-4-yl]methanol
CID 43333641
1-[(3-bromophenyl)methyl]-3-tert-butylpyrazole-5-carboxylic acid
CID 162420913
1-[(3-bromophenyl)methyl]-5-chloro-3-(difluoromethyl)pyrazole
CID 66016696
1-[(3-bromophenyl)methyl]-5-chloro-4-(chloromethyl)-3-cyclopropylpyrazole
CID 55187475
1-[(3-bromophenyl)methyl]-5-(3-chlorophenyl)triazole-4-carboxylic acid
CID 56769105
[1-[(3-bromophenyl)methyl]-5-chloro-3-propylpyrazol-4-yl]methanol
CID 55170494
3,5-bis(3-bromophenyl)-4-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
CID 19587018

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 63276738) is 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn(Cc2cccc(Br)c2)c1Cl.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is TULJAXLAVRADDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF3N2O2/c13-7-3-1-2-6(4-7)5-19-10(14)8(11(20)21)9(18-19)12(15,16)17/h1-4H,5H2,(H,20,21).
What are the key properties of 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 383.55 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-5-chloro-3-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63276738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).