2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide

C16H15BrCl2N6O — CID 19535541

IUPAC2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1c(Br)cnn1C(C)C(=O)Nc1ncn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H15BrCl2N6O/c1-9-12(17)6-21-25(9)10(2)15(26)22-16-20-8-24(23-16)7-11-13(18)4-3-5-14(11)19/h3-6,8,10H,7H2,1-2H3,(H,22,23,26)
InChIKeyDZVLMFXIGDPAAA-UHFFFAOYSA-N
MW458.15 g/mol
LogP4.10
Rot. Bonds5

About 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide

2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19535541) has the molecular formula C16H15BrCl2N6O and a molecular weight of 458.15 g/mol. Its IUPAC name is 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19535541
Molecular FormulaC16H15BrCl2N6O
Molecular Weight458.15 g/mol
Exact Mass455.99
IUPAC Name2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1c(Br)cnn1C(C)C(=O)Nc1ncn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H15BrCl2N6O/c1-9-12(17)6-21-25(9)10(2)15(26)22-16-20-8-24(23-16)7-11-13(18)4-3-5-14(11)19/h3-6,8,10H,7H2,1-2H3,(H,22,23,26)
InChIKeyDZVLMFXIGDPAAA-UHFFFAOYSA-N
XLogP4.10
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19541580
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19532602
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539195
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539237
N-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(5-methylpyrazol-1-yl)propanamide
CID 19537393
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520122
2-(5-methyl-4-nitropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19539200
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19534215
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(5-methyl-4-nitropyrazol-1-yl)propanamide
CID 19539194
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537970
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]propanamide
CID 19535499
2-(4-bromo-5-methylpyrazol-1-yl)-N-[3-(5-methylpyrazol-1-yl)propyl]propanamide
CID 19535537

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19535541) is 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is Cc1c(Br)cnn1C(C)C(=O)Nc1ncn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is DZVLMFXIGDPAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N6O/c1-9-12(17)6-21-25(9)10(2)15(26)22-16-20-8-24(23-16)7-11-13(18)4-3-5-14(11)19/h3-6,8,10H,7H2,1-2H3,(H,22,23,26).
What are the key properties of 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 458.15 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19535541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).