(E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

C17H24BrN5O — CID 19330190

IUPAC(E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
SMILESCCn1ncc(/C=C/C(=O)NCCCn2nc(C)c(Br)c2C)c1C
InChIInChI=1S/C17H24BrN5O/c1-5-22-13(3)15(11-20-22)7-8-16(24)19-9-6-10-23-14(4)17(18)12(2)21-23/h7-8,11H,5-6,9-10H2,1-4H3,(H,19,24)/b8-7+
InChIKeyDWOUVLXNJZEMFH-BQYQJAHWSA-N
MW394.32 g/mol
LogP3.01
Rot. Bonds7

About (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 19330190) has the molecular formula C17H24BrN5O and a molecular weight of 394.32 g/mol. Its IUPAC name is (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
PubChem CID19330190
Molecular FormulaC17H24BrN5O
Molecular Weight394.32 g/mol
Exact Mass393.12
IUPAC Name(E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
SMILESCCn1ncc(/C=C/C(=O)NCCCn2nc(C)c(Br)c2C)c1C
InChIInChI=1S/C17H24BrN5O/c1-5-22-13(3)15(11-20-22)7-8-16(24)19-9-6-10-23-14(4)17(18)12(2)21-23/h7-8,11H,5-6,9-10H2,1-4H3,(H,19,24)/b8-7+
InChIKeyDWOUVLXNJZEMFH-BQYQJAHWSA-N
XLogP3.01
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 19561544
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-ethylpyrazole-4-carboxamide
CID 19281138
(E)-3-(1-ethyl-5-methylpyrazol-4-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]prop-2-enamide
CID 19281888
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-bromopyrazol-1-yl)propanamide
CID 19537675
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]pyridine-3-carboxamide
CID 35284531
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-butylpropanamide
CID 19561601
(E)-N-[3-(4-bromo-3-methylpyrazol-1-yl)propyl]-3-(1-ethylpyrazol-4-yl)prop-2-enamide
CID 19329977
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-bromopyrazol-1-yl)butanamide
CID 19551441
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478486
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
CID 4863020
5-bromo-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 4772785
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516064

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (CID 19330190) is (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is CCn1ncc(/C=C/C(=O)NCCCn2nc(C)c(Br)c2C)c1C.
What is the InChIKey of (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is DWOUVLXNJZEMFH-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H24BrN5O/c1-5-22-13(3)15(11-20-22)7-8-16(24)19-9-6-10-23-14(4)17(18)12(2)21-23/h7-8,11H,5-6,9-10H2,1-4H3,(H,19,24)/b8-7+.
What are the key properties of (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 394.32 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19330190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).