1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one

C19H27N3O3 — CID 112529891

IUPAC1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(CC(C)C(=O)n2nc(C)c(CCN)c2C)cc1OC
InChIInChI=1S/C19H27N3O3/c1-12(10-15-6-7-17(24-4)18(11-15)25-5)19(23)22-14(3)16(8-9-20)13(2)21-22/h6-7,11-12H,8-10,20H2,1-5H3
InChIKeyVSVDTQCNGOYADM-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.54
Rot. Bonds7

About 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one

1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one (PubChem CID 112529891) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
PubChem CID112529891
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(CC(C)C(=O)n2nc(C)c(CCN)c2C)cc1OC
InChIInChI=1S/C19H27N3O3/c1-12(10-15-6-7-17(24-4)18(11-15)25-5)19(23)22-14(3)16(8-9-20)13(2)21-22/h6-7,11-12H,8-10,20H2,1-5H3
InChIKeyVSVDTQCNGOYADM-UHFFFAOYSA-N
XLogP2.54
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112528434
1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112527192
2-[1-[(4-methoxy-3-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]ethanamine
CID 95475709
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608
1-(2-aminobenzimidazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112527953
[4-(2-aminoethyl)-2-methoxyphenyl] carbamate
CID 173379178
2-(3,4-dimethoxyphenyl)ethanamine;hydroiodide
CID 46741035
2-[5-(2-aminoethyl)-2-methoxyphenoxy]propanamide
CID 54930549
7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one
CID 112522708
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
4-amino-N-[(3,4-dimethoxyphenyl)methyl]-2-methylbutanamide
CID 80542148

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one (CID 112529891) is 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one is COc1ccc(CC(C)C(=O)n2nc(C)c(CCN)c2C)cc1OC.
What is the InChIKey of 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The InChIKey is VSVDTQCNGOYADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(10-15-6-7-17(24-4)18(11-15)25-5)19(23)22-14(3)16(8-9-20)13(2)21-22/h6-7,11-12H,8-10,20H2,1-5H3.
What are the key properties of 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one has a molecular weight of 345.44 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 112529891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).