3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

C20H35N5O — CID 25297961

IUPAC3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCn1ncc(CN2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)c1C
InChIInChI=1S/C20H35N5O/c1-4-25-17(2)19(14-21-25)16-23-9-5-6-18(15-23)7-8-20(26)24-12-10-22(3)11-13-24/h14,18H,4-13,15-16H2,1-3H3/t18-/m0/s1
InChIKeyWJOOLFURTRWSEJ-SFHVURJKSA-N
MW361.53 g/mol
LogP1.98
Rot. Bonds6

About 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 25297961) has the molecular formula C20H35N5O and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID25297961
Molecular FormulaC20H35N5O
Molecular Weight361.53 g/mol
Exact Mass361.28
IUPAC Name3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCn1ncc(CN2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)c1C
InChIInChI=1S/C20H35N5O/c1-4-25-17(2)19(14-21-25)16-23-9-5-6-18(15-23)7-8-20(26)24-12-10-22(3)11-13-24/h14,18H,4-13,15-16H2,1-3H3/t18-/m0/s1
InChIKeyWJOOLFURTRWSEJ-SFHVURJKSA-N
XLogP1.98
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one (CID 25297961) is 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is CCn1ncc(CN2CCC[C@@H](CCC(=O)N3CCN(C)CC3)C2)c1C.
What is the InChIKey of 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is WJOOLFURTRWSEJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H35N5O/c1-4-25-17(2)19(14-21-25)16-23-9-5-6-18(15-23)7-8-20(26)24-12-10-22(3)11-13-24/h14,18H,4-13,15-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one?
3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 361.53 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 25297961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).