3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one

C16H28ClN5O — CID 56912431

IUPAC3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one
SMILESCN(C)CCN(C)C1CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C16H28ClN5O/c1-19(2)9-10-20(3)15-5-4-7-21(13-15)16(23)6-8-22-12-14(17)11-18-22/h11-12,15H,4-10,13H2,1-3H3
InChIKeyFLZRDASKUVSONM-UHFFFAOYSA-N
MW341.89 g/mol
LogP1.41
Rot. Bonds7

About 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one

3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one (PubChem CID 56912431) has the molecular formula C16H28ClN5O and a molecular weight of 341.89 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one
PubChem CID56912431
Molecular FormulaC16H28ClN5O
Molecular Weight341.89 g/mol
Exact Mass341.20
IUPAC Name3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one
SMILESCN(C)CCN(C)C1CCCN(C(=O)CCn2cc(Cl)cn2)C1
InChIInChI=1S/C16H28ClN5O/c1-19(2)9-10-20(3)15-5-4-7-21(13-15)16(23)6-8-22-12-14(17)11-18-22/h11-12,15H,4-10,13H2,1-3H3
InChIKeyFLZRDASKUVSONM-UHFFFAOYSA-N
XLogP1.41
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.89
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[Cyclopropyl(methyl)amino]-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56780174
1-{1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}pyrrolidin-2-one
CID 56865248
2-(4-Iodopyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 72007470
1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]azepan-3-amine
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1-acetyl-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine
CID 50969341
1-(4-Ethylpiperazin-1-yl)-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 56802675
N-[(1S*,2R*)-2-aminocyclobutyl]-3-(4-chloro-1H-pyrazol-1-yl)propanamide
CID 56903276
(3S)-1-[(4-chloro-1H-pyrazol-1-yl)acetyl]-N,N-dimethylazepan-3-amine
CID 70709104
1-({1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}methyl)-2-pyrrolidinone
CID 70765822
N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-2-(1-isopropyl-4-piperidinyl)acetamide
CID 72845963
1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-ethylpiperazine-2,3-dione
CID 72850126
(2S)-1-[3-(4-chloropyrazol-1-yl)propanoyl]-N-cyclopropylpiperazine-2-carboxamide
CID 95707097

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one (CID 56912431) is 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one is CN(C)CCN(C)C1CCCN(C(=O)CCn2cc(Cl)cn2)C1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one?
The InChIKey is FLZRDASKUVSONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN5O/c1-19(2)9-10-20(3)15-5-4-7-21(13-15)16(23)6-8-22-12-14(17)11-18-22/h11-12,15H,4-10,13H2,1-3H3.
What are the key properties of 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one?
3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one has a molecular weight of 341.89 g/mol, XLogP of 1.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-1-[3-[2-(dimethylamino)ethyl-methylamino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56912431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).