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

C13H23ClN4O — CID 114670477

IUPAC3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one
SMILESCCC(CN)CC(=O)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C13H23ClN4O/c1-4-10(8-15)7-12(19)13-11(14)9-16-18(13)6-5-17(2)3/h9-10H,4-8,15H2,1-3H3
InChIKeyLAFUJBAJVPSHNT-UHFFFAOYSA-N
MW286.81 g/mol
LogP1.66
Rot. Bonds8

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

3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one (PubChem CID 114670477) has the molecular formula C13H23ClN4O and a molecular weight of 286.81 g/mol. Its IUPAC name is 3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one
PubChem CID114670477
Molecular FormulaC13H23ClN4O
Molecular Weight286.81 g/mol
Exact Mass286.16
IUPAC Name3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one
SMILESCCC(CN)CC(=O)c1c(Cl)cnn1CCN(C)C
InChIInChI=1S/C13H23ClN4O/c1-4-10(8-15)7-12(19)13-11(14)9-16-18(13)6-5-17(2)3/h9-10H,4-8,15H2,1-3H3
InChIKeyLAFUJBAJVPSHNT-UHFFFAOYSA-N
XLogP1.66
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methylpentan-1-one
CID 115802658
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]butan-1-one
CID 114639261
3-(aminomethyl)-1-(4-chloro-1-propan-2-ylpyrazol-5-yl)pentan-1-one
CID 114670481
6-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]hexan-1-one
CID 114668172
3-(aminomethyl)-1-[4-bromo-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-5-methylhexan-1-one
CID 114669539
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cyclopropylethanone
CID 114641756
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-cycloheptylethanone
CID 115802561
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(methylamino)propan-1-one
CID 114668966
6-amino-1-(4-chloro-1-propylpyrazol-5-yl)-4-ethylhexan-1-one
CID 114669598
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone
CID 114670154

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one?
The IUPAC name of 3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one (CID 114670477) is 3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one.
What is the SMILES notation for 3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one?
The canonical SMILES for 3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one is CCC(CN)CC(=O)c1c(Cl)cnn1CCN(C)C.
What is the InChIKey of 3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one?
The InChIKey is LAFUJBAJVPSHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN4O/c1-4-10(8-15)7-12(19)13-11(14)9-16-18(13)6-5-17(2)3/h9-10H,4-8,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one?
3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one has a molecular weight of 286.81 g/mol, XLogP of 1.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one is sourced from PubChem (CID 114670477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).