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

C14H25ClN4O — CID 114671053

IUPAC3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CC(N)C(C)(C)C
InChIInChI=1S/C14H25ClN4O/c1-14(2,3)12(16)8-11(20)13-10(15)9-17-19(13)7-6-18(4)5/h9,12H,6-8,16H2,1-5H3
InChIKeyDHAUJVSEDCSLQJ-UHFFFAOYSA-N
MW300.83 g/mol
LogP2.04
Rot. Bonds6

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

3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one (PubChem CID 114671053) has the molecular formula C14H25ClN4O and a molecular weight of 300.83 g/mol. Its IUPAC name is 3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one.

Molecular Properties

Compound Name3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one
PubChem CID114671053
Molecular FormulaC14H25ClN4O
Molecular Weight300.83 g/mol
Exact Mass300.17
IUPAC Name3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one
SMILESCN(C)CCn1ncc(Cl)c1C(=O)CC(N)C(C)(C)C
InChIInChI=1S/C14H25ClN4O/c1-14(2,3)12(16)8-11(20)13-10(15)9-17-19(13)7-6-18(4)5/h9,12H,6-8,16H2,1-5H3
InChIKeyDHAUJVSEDCSLQJ-UHFFFAOYSA-N
XLogP2.04
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.83
LogP ≤ 52.04
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-(aminomethyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]pentan-1-one
CID 114670477
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]butan-1-one
CID 114639261
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-cyclopropylethanone
CID 114641756
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-3-methoxypropan-1-one
CID 114639468
2-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-methylpentan-1-one
CID 114668566
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
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(4-fluorophenyl)ethanone
CID 114639082
1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-2-(prop-2-enylamino)ethanone
CID 114670154
2-(2-bromophenyl)-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]ethanone
CID 114639901

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one?
The IUPAC name of 3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one (CID 114671053) is 3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one.
What is the SMILES notation for 3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one?
The canonical SMILES for 3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one is CN(C)CCn1ncc(Cl)c1C(=O)CC(N)C(C)(C)C.
What is the InChIKey of 3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one?
The InChIKey is DHAUJVSEDCSLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25ClN4O/c1-14(2,3)12(16)8-11(20)13-10(15)9-17-19(13)7-6-18(4)5/h9,12H,6-8,16H2,1-5H3.
What are the key properties of 3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one?
3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one has a molecular weight of 300.83 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-chloro-1-[2-(dimethylamino)ethyl]pyrazol-5-yl]-4,4-dimethylpentan-1-one is sourced from PubChem (CID 114671053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).