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

C16H15BrCl2N6O — CID 19541580

IUPAC3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1c(Br)cnn1CCC(=O)Nc1ncn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H15BrCl2N6O/c1-10-12(17)7-21-25(10)6-5-15(26)22-16-20-9-24(23-16)8-11-13(18)3-2-4-14(11)19/h2-4,7,9H,5-6,8H2,1H3,(H,22,23,26)
InChIKeyBKLSFWJOEKLAEV-UHFFFAOYSA-N
MW458.15 g/mol
LogP3.93
Rot. Bonds6

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

3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 19541580) has the molecular formula C16H15BrCl2N6O and a molecular weight of 458.15 g/mol. Its IUPAC name is 3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID19541580
Molecular FormulaC16H15BrCl2N6O
Molecular Weight458.15 g/mol
Exact Mass455.99
IUPAC Name3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
SMILESCc1c(Br)cnn1CCC(=O)Nc1ncn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C16H15BrCl2N6O/c1-10-12(17)7-21-25(10)6-5-15(26)22-16-20-9-24(23-16)8-11-13(18)3-2-4-14(11)19/h2-4,7,9H,5-6,8H2,1H3,(H,22,23,26)
InChIKeyBKLSFWJOEKLAEV-UHFFFAOYSA-N
XLogP3.93
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.15
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552166
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19541585
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19570225
3-(4-chloro-3-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19544124
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19535541
3-(4-chloro-5-methylpyrazol-1-yl)-N-[1-[(3-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19553985
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanamide
CID 19554279
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-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517882
N-(1-benzylpyrazol-3-yl)-3-(4-bromo-5-methylpyrazol-1-yl)propanamide
CID 19286226
3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19561835
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552154

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide (CID 19541580) is 3-(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 3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is Cc1c(Br)cnn1CCC(=O)Nc1ncn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is BKLSFWJOEKLAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N6O/c1-10-12(17)7-21-25(10)6-5-15(26)22-16-20-9-24(23-16)8-11-13(18)3-2-4-14(11)19/h2-4,7,9H,5-6,8H2,1H3,(H,22,23,26).
What are the key properties of 3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide?
3-(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 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 19541580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).