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

C18H25N3O3 — CID 112528434

IUPAC1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(CC(C)C(=O)n2nc(C)c(CN)c2C)cc1OC
InChIInChI=1S/C18H25N3O3/c1-11(8-14-6-7-16(23-4)17(9-14)24-5)18(22)21-13(3)15(10-19)12(2)20-21/h6-7,9,11H,8,10,19H2,1-5H3
InChIKeyKYYNDDCITGBLSF-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.49
Rot. Bonds6

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

1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one (PubChem CID 112528434) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
PubChem CID112528434
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
SMILESCOc1ccc(CC(C)C(=O)n2nc(C)c(CN)c2C)cc1OC
InChIInChI=1S/C18H25N3O3/c1-11(8-14-6-7-16(23-4)17(9-14)24-5)18(22)21-13(3)15(10-19)12(2)20-21/h6-7,9,11H,8,10,19H2,1-5H3
InChIKeyKYYNDDCITGBLSF-UHFFFAOYSA-N
XLogP2.49
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-aminoethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112529891
1-(5-aminoindazol-1-yl)-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 112527192
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
(2S,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 58000802
(2R,3R)-2,3-bis[(3,4-dimethoxyphenyl)methyl]butanedioic acid
CID 10693323
7-amino-3-[3-(3,4-dimethoxyphenyl)-2-methylpropanoyl]-1,3-benzoxazol-2-one
CID 112522708
(2R)-3-(3,4-dimethoxyphenyl)-2-hydroxypropanoic acid
CID 14163336
2-amino-3-(3,4-dimethoxyphenyl)propanamide
CID 14132751
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565512

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The IUPAC name of 1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one (CID 112528434) is 1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one is COc1ccc(CC(C)C(=O)n2nc(C)c(CN)c2C)cc1OC.
What is the InChIKey of 1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
The InChIKey is KYYNDDCITGBLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-11(8-14-6-7-16(23-4)17(9-14)24-5)18(22)21-13(3)15(10-19)12(2)20-21/h6-7,9,11H,8,10,19H2,1-5H3.
What are the key properties of 1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one?
1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one has a molecular weight of 331.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-3,5-dimethylpyrazol-1-yl]-3-(3,4-dimethoxyphenyl)-2-methylpropan-1-one is sourced from PubChem (CID 112528434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).