2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide

C16H15BrCl2N6O — CID 19551431

IUPAC2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)n1cc(Br)cn1
InChIInChI=1S/C16H15BrCl2N6O/c1-2-14(25-8-11(17)6-21-25)15(26)22-16-20-9-24(23-16)7-10-3-4-12(18)5-13(10)19/h3-6,8-9,14H,2,7H2,1H3,(H,22,23,26)
InChIKeyCSZALNUHAPDFBT-UHFFFAOYSA-N
MW458.15 g/mol
LogP4.18
Rot. Bonds6

About 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide

2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide (PubChem CID 19551431) has the molecular formula C16H15BrCl2N6O and a molecular weight of 458.15 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide
PubChem CID19551431
Molecular FormulaC16H15BrCl2N6O
Molecular Weight458.15 g/mol
Exact Mass455.99
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide
SMILESCCC(C(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)n1cc(Br)cn1
InChIInChI=1S/C16H15BrCl2N6O/c1-2-14(25-8-11(17)6-21-25)15(26)22-16-20-9-24(23-16)7-10-3-4-12(18)5-13(10)19/h3-6,8-9,14H,2,7H2,1H3,(H,22,23,26)
InChIKeyCSZALNUHAPDFBT-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide
CID 19551422
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]butanamide
CID 19551410
2-(4-bromo-5-methylpyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19517882
1-[1-[[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19506262
4-chloro-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475940
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-bromopyrazol-1-yl)-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537649
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19537656
2-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19551446
3-(4-bromopyrazol-1-yl)-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19561835
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19520123
2-(4-chloropyrazol-1-yl)-N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]propanamide
CID 19538559

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide (CID 19551431) is 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide is CCC(C(=O)Nc1ncn(Cc2ccc(Cl)cc2Cl)n1)n1cc(Br)cn1.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide?
The InChIKey is CSZALNUHAPDFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrCl2N6O/c1-2-14(25-8-11(17)6-21-25)15(26)22-16-20-9-24(23-16)7-10-3-4-12(18)5-13(10)19/h3-6,8-9,14H,2,7H2,1H3,(H,22,23,26).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide?
2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide has a molecular weight of 458.15 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]butanamide is sourced from PubChem (CID 19551431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).