2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine

C22H28ClN3 — CID 10474282

IUPAC2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCC1C(c2ccccc2)=NN(C)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3/c1-4-26(5-2)16-15-20-21(17-9-7-6-8-10-17)24-25(3)22(20)18-11-13-19(23)14-12-18/h6-14,20,22H,4-5,15-16H2,1-3H3
InChIKeyKATLIWHBKOOPTD-UHFFFAOYSA-N
MW369.94 g/mol
LogP5.08
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine

2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine (PubChem CID 10474282) has the molecular formula C22H28ClN3 and a molecular weight of 369.94 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine
PubChem CID10474282
Molecular FormulaC22H28ClN3
Molecular Weight369.94 g/mol
Exact Mass369.20
IUPAC Name2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine
SMILESCCN(CC)CCC1C(c2ccccc2)=NN(C)C1c1ccc(Cl)cc1
InChIInChI=1S/C22H28ClN3/c1-4-26(5-2)16-15-20-21(17-9-7-6-8-10-17)24-25(3)22(20)18-11-13-19(23)14-12-18/h6-14,20,22H,4-5,15-16H2,1-3H3
InChIKeyKATLIWHBKOOPTD-UHFFFAOYSA-N
XLogP5.08
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.94
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine?
The IUPAC name of 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine (CID 10474282) is 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine is CCN(CC)CCC1C(c2ccccc2)=NN(C)C1c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine?
The InChIKey is KATLIWHBKOOPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3/c1-4-26(5-2)16-15-20-21(17-9-7-6-8-10-17)24-25(3)22(20)18-11-13-19(23)14-12-18/h6-14,20,22H,4-5,15-16H2,1-3H3.
What are the key properties of 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine?
2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine has a molecular weight of 369.94 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2-methyl-5-phenyl-3,4-dihydropyrazol-4-yl]-N,N-diethylethanamine is sourced from PubChem (CID 10474282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).