1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one

C23H34N4O2 — CID 92624487

IUPAC1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCC(c3cc(CN(C)C)n(C)n3)CC2)cc1
InChIInChI=1S/C23H34N4O2/c1-5-29-21-9-6-18(7-10-21)8-11-23(28)27-14-12-19(13-15-27)22-16-20(17-25(2)3)26(4)24-22/h6-7,9-10,16,19H,5,8,11-15,17H2,1-4H3
InChIKeyDUTIPBFRHHOGQA-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.22
Rot. Bonds8

About 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one

1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one (PubChem CID 92624487) has the molecular formula C23H34N4O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one
PubChem CID92624487
Molecular FormulaC23H34N4O2
Molecular Weight398.55 g/mol
Exact Mass398.27
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one
SMILESCCOc1ccc(CCC(=O)N2CCC(c3cc(CN(C)C)n(C)n3)CC2)cc1
InChIInChI=1S/C23H34N4O2/c1-5-29-21-9-6-18(7-10-21)8-11-23(28)27-14-12-19(13-15-27)22-16-20(17-25(2)3)26(4)24-22/h6-7,9-10,16,19H,5,8,11-15,17H2,1-4H3
InChIKeyDUTIPBFRHHOGQA-UHFFFAOYSA-N
XLogP3.22
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one (CID 92624487) is 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one is CCOc1ccc(CCC(=O)N2CCC(c3cc(CN(C)C)n(C)n3)CC2)cc1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one?
The InChIKey is DUTIPBFRHHOGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2/c1-5-29-21-9-6-18(7-10-21)8-11-23(28)27-14-12-19(13-15-27)22-16-20(17-25(2)3)26(4)24-22/h6-7,9-10,16,19H,5,8,11-15,17H2,1-4H3.
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one?
1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one has a molecular weight of 398.55 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-3-(4-ethoxyphenyl)propan-1-one is sourced from PubChem (CID 92624487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).