N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide

C17H22BrN3O3 — CID 4863020

IUPACN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCCn2nc(C)c(Br)c2C)c1
InChIInChI=1S/C17H22BrN3O3/c1-11-16(18)12(2)21(20-11)7-5-6-19-17(22)13-8-14(23-3)10-15(9-13)24-4/h8-10H,5-7H2,1-4H3,(H,19,22)
InChIKeyZAZIQXJQGRQYJL-UHFFFAOYSA-N
MW396.29 g/mol
LogP3.10
Rot. Bonds7

About N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide

N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide (PubChem CID 4863020) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
PubChem CID4863020
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC NameN-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)NCCCn2nc(C)c(Br)c2C)c1
InChIInChI=1S/C17H22BrN3O3/c1-11-16(18)12(2)21(20-11)7-5-6-19-17(22)13-8-14(23-3)10-15(9-13)24-4/h8-10H,5-7H2,1-4H3,(H,19,22)
InChIKeyZAZIQXJQGRQYJL-UHFFFAOYSA-N
XLogP3.10
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
CID 19293707
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-(difluoromethoxy)benzamide
CID 19330082
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 35284531
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-ethylpyrazole-4-carboxamide
CID 19281138
N-[4-[(3,5-dimethoxybenzoyl)amino]butyl]-3,5-dimethoxybenzamide
CID 2933573
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-4-[(4-chloro-3,5-dimethylphenoxy)methyl]benzamide
CID 19330134
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2,4-dimethylbenzamide
CID 19330154
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
5-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 4772785
3,5-dimethoxy-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 86768030
4-[(4-bromo-3,5-dimethylpyrazol-1-yl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]benzamide
CID 19293753
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478486

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide (CID 4863020) is N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)NCCCn2nc(C)c(Br)c2C)c1.
What is the InChIKey of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide?
The InChIKey is ZAZIQXJQGRQYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c1-11-16(18)12(2)21(20-11)7-5-6-19-17(22)13-8-14(23-3)10-15(9-13)24-4/h8-10H,5-7H2,1-4H3,(H,19,22).
What are the key properties of N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide?
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide has a molecular weight of 396.29 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 4863020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).