4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide

C17H13Br2Cl2N3OS — CID 19337651

IUPAC4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C17H13Br2Cl2N3OS/c1-8-15(22-17(25)14-6-11(18)16(19)26-14)9(2)24(23-8)7-10-12(20)4-3-5-13(10)21/h3-6H,7H2,1-2H3,(H,22,25)
InChIKeyFPRIYOWCBYRKKL-UHFFFAOYSA-N
MW538.09 g/mol
LogP6.69
Rot. Bonds4

About 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide

4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 19337651) has the molecular formula C17H13Br2Cl2N3OS and a molecular weight of 538.09 g/mol. Its IUPAC name is 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
PubChem CID19337651
Molecular FormulaC17H13Br2Cl2N3OS
Molecular Weight538.09 g/mol
Exact Mass534.85
IUPAC Name4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C17H13Br2Cl2N3OS/c1-8-15(22-17(25)14-6-11(18)16(19)26-14)9(2)24(23-8)7-10-12(20)4-3-5-13(10)21/h3-6H,7H2,1-2H3,(H,22,25)
InChIKeyFPRIYOWCBYRKKL-UHFFFAOYSA-N
XLogP6.69
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19337761
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4620973
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19337696
4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
CID 19395542
1-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
CID 19337746
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylfuran-3-carboxamide
CID 4049438
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687
5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494122
1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19447801
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(2-fluorophenoxy)methyl]thiophene-2-carboxamide
CID 19495003
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]thiophene-2-carboxamide
CID 19496783
5-bromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-sulfonamide
CID 22202975

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?
The IUPAC name of 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide (CID 19337651) is 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?
The canonical SMILES for 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?
The InChIKey is FPRIYOWCBYRKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2Cl2N3OS/c1-8-15(22-17(25)14-6-11(18)16(19)26-14)9(2)24(23-8)7-10-12(20)4-3-5-13(10)21/h3-6H,7H2,1-2H3,(H,22,25).
What are the key properties of 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?
4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 538.09 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19337651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).