2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride

C13H22Cl2N4O — CID 66898274

IUPAC2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
SMILESCC1CCN(C(=O)C(N)CCn2cc(Cl)cn2)CC1.Cl
InChIInChI=1S/C13H21ClN4O.ClH/c1-10-2-5-17(6-3-10)13(19)12(15)4-7-18-9-11(14)8-16-18;/h8-10,12H,2-7,15H2,1H3;1H
InChIKeyQJFYTPVQSRAYCY-UHFFFAOYSA-N
MW321.25 g/mol
LogP1.93
Rot. Bonds4

About 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride

2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride (PubChem CID 66898274) has the molecular formula C13H22Cl2N4O and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride.

Molecular Properties

Compound Name2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
PubChem CID66898274
Molecular FormulaC13H22Cl2N4O
Molecular Weight321.25 g/mol
Exact Mass320.12
IUPAC Name2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
SMILESCC1CCN(C(=O)C(N)CCn2cc(Cl)cn2)CC1.Cl
InChIInChI=1S/C13H21ClN4O.ClH/c1-10-2-5-17(6-3-10)13(19)12(15)4-7-18-9-11(14)8-16-18;/h8-10,12H,2-7,15H2,1H3;1H
InChIKeyQJFYTPVQSRAYCY-UHFFFAOYSA-N
XLogP1.93
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-1-(methylsulfonyl)piperidine-4-carboxamide
CID 19582153
N-(1-ethylpyrazol-4-yl)-1-[1-oxo-1-(propylamino)propan-2-yl]piperidine-4-carboxamide
CID 51098380
N-(1-ethylpyrazol-4-yl)-1-[2-(2-methylpropylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 51098382
N-(1-ethylpyrazol-4-yl)-1-[2-oxo-2-(propylamino)ethyl]piperidine-4-carboxamide
CID 51098383
1-{1-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]piperidin-3-yl}pyrrolidin-2-one
CID 56865248
cis-(1S,3R)-3-amino-N-[2-(4-chloropyrazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 56901063
1-(2-amino-2-oxoethyl)-N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide
CID 70760807
1-(2-{[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide
CID 72893561
N-[2-(4-chloro-1H-pyrazol-1-yl)ethyl]-1-(cyclopropylcarbonyl)-4-piperidinecarboxamide
CID 72899748
N-(1-ethyl-1H-pyrazol-4-yl)piperidine-4-carboxamide dihydrochloride
CID 45792389
1-[3-(4-chloro-1H-pyrazol-1-yl)propanoyl]azepan-3-amine
CID 70719252
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 54869296

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride?
The IUPAC name of 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride (CID 66898274) is 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride.
What is the SMILES notation for 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride?
The canonical SMILES for 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride is CC1CCN(C(=O)C(N)CCn2cc(Cl)cn2)CC1.Cl.
What is the InChIKey of 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride?
The InChIKey is QJFYTPVQSRAYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O.ClH/c1-10-2-5-17(6-3-10)13(19)12(15)4-7-18-9-11(14)8-16-18;/h8-10,12H,2-7,15H2,1H3;1H.
What are the key properties of 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride?
2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride has a molecular weight of 321.25 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chloropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride is sourced from PubChem (CID 66898274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).