1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone

C14H17N3O — CID 116577667

IUPAC1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(CC(=O)c2ccc(CCN)cc2)n1
InChIInChI=1S/C14H17N3O/c1-17-9-7-13(16-17)10-14(18)12-4-2-11(3-5-12)6-8-15/h2-5,7,9H,6,8,10,15H2,1H3
InChIKeyBMJUEVBSFSBVML-UHFFFAOYSA-N
MW243.31 g/mol
LogP1.35
Rot. Bonds5

About 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone

1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone (PubChem CID 116577667) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone
PubChem CID116577667
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(CC(=O)c2ccc(CCN)cc2)n1
InChIInChI=1S/C14H17N3O/c1-17-9-7-13(16-17)10-14(18)12-4-2-11(3-5-12)6-8-15/h2-5,7,9H,6,8,10,15H2,1H3
InChIKeyBMJUEVBSFSBVML-UHFFFAOYSA-N
XLogP1.35
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-aminoethyl)phenyl]-2-(1-butan-2-ylpyrazol-3-yl)ethanone
CID 116577602
4-(4-aminophenyl)-1-(1-methylpyrazol-3-yl)butan-2-one
CID 116605460
2-(1-methylpyrazol-3-yl)-1-(6-methyl-3-pyridinyl)ethanone
CID 105123749
1-(6-chloro-3-pyridinyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869841
1-[4-(2-aminoethyl)phenyl]-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
CID 116577742
1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869703
1-(3-bromo-4-methoxyphenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 115793305
2-[4-(aminomethyl)phenyl]-N-[2-(1-methylpyrazol-3-yl)ethyl]acetamide
CID 106103870
1-(4-methylphenyl)-3-(1-methylpyrazol-3-yl)propan-2-one
CID 82870110
1-[4-(aminomethyl)phenyl]-2-(2-methyltetrazol-5-yl)ethanone
CID 107061734
1-(3-bromo-5-fluorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869123
1-(2-amino-4-chlorophenyl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82868499

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone (CID 116577667) is 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone is Cn1ccc(CC(=O)c2ccc(CCN)cc2)n1.
What is the InChIKey of 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone?
The InChIKey is BMJUEVBSFSBVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-17-9-7-13(16-17)10-14(18)12-4-2-11(3-5-12)6-8-15/h2-5,7,9H,6,8,10,15H2,1H3.
What are the key properties of 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone?
1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone has a molecular weight of 243.31 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)phenyl]-2-(1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 116577667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).