1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one

C13H22ClN3O — CID 115802658

IUPAC1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C13H22ClN3O/c1-5-10(2)8-12(18)13-11(14)9-15-17(13)7-6-16(3)4/h9-10H,5-8H2,1-4H3
InChIKeyOSHLSQFLDXTMCV-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.72
Rot. Bonds7

About 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one (PubChem CID 115802658) has the molecular formula C13H22ClN3O and a molecular weight of 271.79 g/mol. Its IUPAC name is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
PubChem CID115802658
Molecular FormulaC13H22ClN3O
Molecular Weight271.79 g/mol
Exact Mass271.15
IUPAC Name1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
SMILESCCC(C)CC(=O)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C13H22ClN3O/c1-5-10(2)8-12(18)13-11(14)9-15-17(13)7-6-16(3)4/h9-10H,5-8H2,1-4H3
InChIKeyOSHLSQFLDXTMCV-UHFFFAOYSA-N
XLogP2.72
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one
CID 114670477
1-[4-chloro-1-(2-methoxyethyl)pyrazol-5-yl]-3-methylpentan-1-one
CID 115815222
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one
CID 114671053
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
CID 114641756
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(methylamino)propan-1-one
CID 114668966
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
1-(4-chloro-1-propylpyrazol-5-yl)-4-methoxy-3-methylbutan-1-one
CID 105131020
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone
CID 115802561
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone
CID 114670154
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-fluorophenyl)ethanone
CID 114639082

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one?
The IUPAC name of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one (CID 115802658) is 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one.
What is the SMILES notation for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one?
The canonical SMILES for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one is CCC(C)CC(=O)c1c(Cl)cnn1CCN(C)C.
What is the InChIKey of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one?
The InChIKey is OSHLSQFLDXTMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3O/c1-5-10(2)8-12(18)13-11(14)9-15-17(13)7-6-16(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one?
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one has a molecular weight of 271.79 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one is sourced from PubChem (CID 115802658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).