2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid

C17H15BrF3N3O3 — CID 2809791

IUPAC2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)C1CCC1C(=O)O
InChIInChI=1S/C17H15BrF3N3O3/c1-24-14(22-15(25)10-6-7-11(10)16(26)27)12(13(23-24)17(19,20)21)8-2-4-9(18)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,22,25)(H,26,27)
InChIKeyGKDQDRPOXMZQDN-UHFFFAOYSA-N
MW446.22 g/mol
LogP3.92
Rot. Bonds4

About 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid

2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 2809791) has the molecular formula C17H15BrF3N3O3 and a molecular weight of 446.22 g/mol. Its IUPAC name is 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID2809791
Molecular FormulaC17H15BrF3N3O3
Molecular Weight446.22 g/mol
Exact Mass445.02
IUPAC Name2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid
SMILESCn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)C1CCC1C(=O)O
InChIInChI=1S/C17H15BrF3N3O3/c1-24-14(22-15(25)10-6-7-11(10)16(26)27)12(13(23-24)17(19,20)21)8-2-4-9(18)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,22,25)(H,26,27)
InChIKeyGKDQDRPOXMZQDN-UHFFFAOYSA-N
XLogP3.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.22
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid (CID 2809791) is 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid is Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)C1CCC1C(=O)O.
What is the InChIKey of 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is GKDQDRPOXMZQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF3N3O3/c1-24-14(22-15(25)10-6-7-11(10)16(26)27)12(13(23-24)17(19,20)21)8-2-4-9(18)5-3-8/h2-5,10-11H,6-7H2,1H3,(H,22,25)(H,26,27).
What are the key properties of 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid?
2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 446.22 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-bromophenyl)-1-methyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 2809791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).