1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

C13H16ClN3 — CID 43663590

IUPAC1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNC(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3/c1-9(11-3-5-13(14)6-4-11)15-7-12-8-16-17-10(12)2/h3-6,8-9,15H,7H2,1-2H3,(H,16,17)
InChIKeyCYSVMWDDZCVLQQ-UHFFFAOYSA-N
MW249.75 g/mol
LogP3.22
Rot. Bonds4

About 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine

1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (PubChem CID 43663590) has the molecular formula C13H16ClN3 and a molecular weight of 249.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
PubChem CID43663590
Molecular FormulaC13H16ClN3
Molecular Weight249.75 g/mol
Exact Mass249.10
IUPAC Name1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine
SMILESCc1[nH]ncc1CNC(C)c1ccc(Cl)cc1
InChIInChI=1S/C13H16ClN3/c1-9(11-3-5-13(14)6-4-11)15-7-12-8-16-17-10(12)2/h3-6,8-9,15H,7H2,1-2H3,(H,16,17)
InChIKeyCYSVMWDDZCVLQQ-UHFFFAOYSA-N
XLogP3.22
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.75
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine (CID 43663590) is 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is Cc1[nH]ncc1CNC(C)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
The InChIKey is CYSVMWDDZCVLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9(11-3-5-13(14)6-4-11)15-7-12-8-16-17-10(12)2/h3-6,8-9,15H,7H2,1-2H3,(H,16,17).
What are the key properties of 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine?
1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine has a molecular weight of 249.75 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 43663590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).