N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide

C20H25BrN4O2 — CID 31533208

IUPACN-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)CCOc1ccc(Br)cc1
InChIInChI=1S/C20H25BrN4O2/c1-15-19(16(2)25(23-15)12-4-11-22)9-10-20(26)24(3)13-14-27-18-7-5-17(21)6-8-18/h5-8H,4,9-10,12-14H2,1-3H3
InChIKeyMCAYAMTXBHVCLQ-UHFFFAOYSA-N
MW433.35 g/mol
LogP3.65
Rot. Bonds9

About N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide

N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide (PubChem CID 31533208) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
PubChem CID31533208
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide
SMILESCc1nn(CCC#N)c(C)c1CCC(=O)N(C)CCOc1ccc(Br)cc1
InChIInChI=1S/C20H25BrN4O2/c1-15-19(16(2)25(23-15)12-4-11-22)9-10-20(26)24(3)13-14-27-18-7-5-17(21)6-8-18/h5-8H,4,9-10,12-14H2,1-3H3
InChIKeyMCAYAMTXBHVCLQ-UHFFFAOYSA-N
XLogP3.65
TPSA71.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide (CID 31533208) is N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide is Cc1nn(CCC#N)c(C)c1CCC(=O)N(C)CCOc1ccc(Br)cc1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide?
The InChIKey is MCAYAMTXBHVCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-15-19(16(2)25(23-15)12-4-11-22)9-10-20(26)24(3)13-14-27-18-7-5-17(21)6-8-18/h5-8H,4,9-10,12-14H2,1-3H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide?
N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide has a molecular weight of 433.35 g/mol, XLogP of 3.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-methylpropanamide is sourced from PubChem (CID 31533208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).