1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one

C16H29N3O2 — CID 115803152

IUPAC1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one
SMILESCOc1cnn(CCN(C)C)c1C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-12(16(2,3)4)10-13(20)15-14(21-7)11-17-19(15)9-8-18(5)6/h11-12H,8-10H2,1-7H3
InChIKeyANXSBTQDLUVYCA-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.71
Rot. Bonds7

About 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one

1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one (PubChem CID 115803152) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one.

Molecular Properties

Compound Name1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one
PubChem CID115803152
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one
SMILESCOc1cnn(CCN(C)C)c1C(=O)CC(C)C(C)(C)C
InChIInChI=1S/C16H29N3O2/c1-12(16(2,3)4)10-13(20)15-14(21-7)11-17-19(15)9-8-18(5)6/h11-12H,8-10H2,1-7H3
InChIKeyANXSBTQDLUVYCA-UHFFFAOYSA-N
XLogP2.71
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methoxy-3-methylbutan-1-one
CID 114642562
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methoxyethanone
CID 114639516
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-(2-methylpropylsulfanyl)ethanone
CID 114640484
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3-(propan-2-ylamino)propan-1-one
CID 114668539
2-amino-1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]propan-1-one
CID 114668269
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3-methoxypropan-1-one
CID 114639473
2-(dimethylamino)-1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-methylpropan-1-one
CID 114641063
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-2-phenylethanone
CID 114638948
2-amino-1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-4-methylpentan-1-one
CID 114668362
4-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]pentan-2-one
CID 114663647
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-4,4-dimethylpentan-3-one
CID 114663591
7-bicyclo[4.1.0]heptanyl-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]methanone
CID 115803154

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one?
The IUPAC name of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one (CID 115803152) is 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one.
What is the SMILES notation for 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one?
The canonical SMILES for 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one is COc1cnn(CCN(C)C)c1C(=O)CC(C)C(C)(C)C.
What is the InChIKey of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one?
The InChIKey is ANXSBTQDLUVYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-12(16(2,3)4)10-13(20)15-14(21-7)11-17-19(15)9-8-18(5)6/h11-12H,8-10H2,1-7H3.
What are the key properties of 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one?
1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one has a molecular weight of 295.43 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(dimethylamino)ethyl]-4-methoxypyrazol-5-yl]-3,4,4-trimethylpentan-1-one is sourced from PubChem (CID 115803152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).