N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

C22H20BrClF3N5O2 — CID 58899264

IUPACN-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C22H20BrClF3N5O2/c1-11-8-12(23)9-13(19(33)30-21(2,3)4)17(11)29-20(34)15-10-16(22(25,26)27)31-32(15)18-14(24)6-5-7-28-18/h5-10H,1-4H3,(H,29,34)(H,30,33)
InChIKeyMQMVLOHCPYNNHM-UHFFFAOYSA-N
MW558.79 g/mol
LogP5.79
Rot. Bonds4

About N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 58899264) has the molecular formula C22H20BrClF3N5O2 and a molecular weight of 558.79 g/mol. Its IUPAC name is N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID58899264
Molecular FormulaC22H20BrClF3N5O2
Molecular Weight558.79 g/mol
Exact Mass557.04
IUPAC NameN-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCc1cc(Br)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl
InChIInChI=1S/C22H20BrClF3N5O2/c1-11-8-12(23)9-13(19(33)30-21(2,3)4)17(11)29-20(34)15-10-16(22(25,26)27)31-32(15)18-14(24)6-5-7-28-18/h5-10H,1-4H3,(H,29,34)(H,30,33)
InChIKeyMQMVLOHCPYNNHM-UHFFFAOYSA-N
XLogP5.79
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 58899264) is N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is Cc1cc(Br)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(C(F)(F)F)nn1-c1ncccc1Cl.
What is the InChIKey of N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is MQMVLOHCPYNNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClF3N5O2/c1-11-8-12(23)9-13(19(33)30-21(2,3)4)17(11)29-20(34)15-10-16(22(25,26)27)31-32(15)18-14(24)6-5-7-28-18/h5-10H,1-4H3,(H,29,34)(H,30,33).
What are the key properties of N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 558.79 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-2-(tert-butylcarbamoyl)-6-methylphenyl]-1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 58899264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).