2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine

C18H20ClN3 — CID 82072649

IUPAC2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine
SMILESNCCC1=NN(Cc2ccccc2)C(c2ccccc2Cl)C1
InChIInChI=1S/C18H20ClN3/c19-17-9-5-4-8-16(17)18-12-15(10-11-20)21-22(18)13-14-6-2-1-3-7-14/h1-9,18H,10-13,20H2
InChIKeyNNWNNDVSFKAEAK-UHFFFAOYSA-N
MW313.83 g/mol
LogP3.99
Rot. Bonds5

About 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine

2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine (PubChem CID 82072649) has the molecular formula C18H20ClN3 and a molecular weight of 313.83 g/mol. Its IUPAC name is 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine.

Molecular Properties

Compound Name2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine
PubChem CID82072649
Molecular FormulaC18H20ClN3
Molecular Weight313.83 g/mol
Exact Mass313.13
IUPAC Name2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine
SMILESNCCC1=NN(Cc2ccccc2)C(c2ccccc2Cl)C1
InChIInChI=1S/C18H20ClN3/c19-17-9-5-4-8-16(17)18-12-15(10-11-20)21-22(18)13-14-6-2-1-3-7-14/h1-9,18H,10-13,20H2
InChIKeyNNWNNDVSFKAEAK-UHFFFAOYSA-N
XLogP3.99
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.83
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine?
The IUPAC name of 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine (CID 82072649) is 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine.
What is the SMILES notation for 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine?
The canonical SMILES for 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine is NCCC1=NN(Cc2ccccc2)C(c2ccccc2Cl)C1.
What is the InChIKey of 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine?
The InChIKey is NNWNNDVSFKAEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3/c19-17-9-5-4-8-16(17)18-12-15(10-11-20)21-22(18)13-14-6-2-1-3-7-14/h1-9,18H,10-13,20H2.
What are the key properties of 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine?
2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine has a molecular weight of 313.83 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzyl-3-(2-chlorophenyl)-3,4-dihydropyrazol-5-yl]ethanamine is sourced from PubChem (CID 82072649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).