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

C18H24BrN3O3 — CID 19551375

IUPAC2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide
SMILESCCOc1ccc(CNC(=O)C(CC)n2cc(Br)cn2)cc1OCC
InChIInChI=1S/C18H24BrN3O3/c1-4-15(22-12-14(19)11-21-22)18(23)20-10-13-7-8-16(24-5-2)17(9-13)25-6-3/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,20,23)
InChIKeyYQRIOBLOANJPQO-UHFFFAOYSA-N
MW410.31 g/mol
LogP3.71
Rot. Bonds9

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

2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide (PubChem CID 19551375) has the molecular formula C18H24BrN3O3 and a molecular weight of 410.31 g/mol. Its IUPAC name is 2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide
PubChem CID19551375
Molecular FormulaC18H24BrN3O3
Molecular Weight410.31 g/mol
Exact Mass409.10
IUPAC Name2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide
SMILESCCOc1ccc(CNC(=O)C(CC)n2cc(Br)cn2)cc1OCC
InChIInChI=1S/C18H24BrN3O3/c1-4-15(22-12-14(19)11-21-22)18(23)20-10-13-7-8-16(24-5-2)17(9-13)25-6-3/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,20,23)
InChIKeyYQRIOBLOANJPQO-UHFFFAOYSA-N
XLogP3.71
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 19537609
2-(4-chloropyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 19538530
2-(4-bromo-3-methylpyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]propanamide
CID 19533439
2-(4-chloropyrazol-1-yl)-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19549284
2-(4-bromopyrazol-1-yl)-N-[1-[(2,4-dimethylphenoxy)methyl]pyrazol-4-yl]butanamide
CID 19551481
N-[(3,4-diethoxyphenyl)methyl]-2-methyl-3-(4-nitropyrazol-1-yl)propanamide
CID 19562533
1-[2-(4-bromopyrazol-1-yl)ethyl]-3-[2-(3,4-diethoxyphenyl)ethyl]thiourea
CID 19584912
N-[(3,4-diethoxyphenyl)methyl]-1,5-dimethylpyrazole-4-carboxamide
CID 19474027
N-[(3,4-diethoxyphenyl)methyl]-2-(2-ethylphenoxy)propanamide
CID 43907670
2-(4-bromopyrazol-1-yl)-N-[1-[(3-methylphenyl)methyl]-1,2,4-triazol-3-yl]butanamide
CID 19551422
2-(4-chlorophenoxy)-N-[(3,4-diethoxyphenyl)methyl]butanamide
CID 132659523
N-[(3,4-diethoxyphenyl)methyl]-2-(3,4-dimethylphenoxy)butanamide
CID 43876756

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide?
The IUPAC name of 2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide (CID 19551375) is 2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide.
What is the SMILES notation for 2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide?
The canonical SMILES for 2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide is CCOc1ccc(CNC(=O)C(CC)n2cc(Br)cn2)cc1OCC.
What is the InChIKey of 2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide?
The InChIKey is YQRIOBLOANJPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O3/c1-4-15(22-12-14(19)11-21-22)18(23)20-10-13-7-8-16(24-5-2)17(9-13)25-6-3/h7-9,11-12,15H,4-6,10H2,1-3H3,(H,20,23).
What are the key properties of 2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide?
2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide has a molecular weight of 410.31 g/mol, XLogP of 3.71, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromopyrazol-1-yl)-N-[(3,4-diethoxyphenyl)methyl]butanamide is sourced from PubChem (CID 19551375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).