[3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride

C18H24Cl2N4O — CID 119596816

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cn(C)nc2-c2ccccc2Cl)C1.Cl
InChIInChI=1S/C18H23ClN4O.ClH/c1-12(20)13-6-5-9-23(10-13)18(24)15-11-22(2)21-17(15)14-7-3-4-8-16(14)19;/h3-4,7-8,11-13H,5-6,9-10,20H2,1-2H3;1H
InChIKeyXQLNAQOXLUHOAH-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.36
Rot. Bonds3

About [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride (PubChem CID 119596816) has the molecular formula C18H24Cl2N4O and a molecular weight of 383.32 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride
PubChem CID119596816
Molecular FormulaC18H24Cl2N4O
Molecular Weight383.32 g/mol
Exact Mass382.13
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cn(C)nc2-c2ccccc2Cl)C1.Cl
InChIInChI=1S/C18H23ClN4O.ClH/c1-12(20)13-6-5-9-23(10-13)18(24)15-11-22(2)21-17(15)14-7-3-4-8-16(14)19;/h3-4,7-8,11-13H,5-6,9-10,20H2,1-2H3;1H
InChIKeyXQLNAQOXLUHOAH-UHFFFAOYSA-N
XLogP3.36
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-aminopiperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone
CID 124594316
[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124620567
[3-(1-aminoethyl)piperidin-1-yl]-[2-[(2-chlorophenyl)methoxy]phenyl]methanone
CID 119595906
[3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
CID 119596054
1-[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167618
(3S,4S)-1-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952941
[3-(1-aminoethyl)piperidin-1-yl]-[2-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119596410
[3-(1-aminoethyl)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone;hydrochloride
CID 119595456
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]phenyl]-phenylmethanone;hydrochloride
CID 119592633
2-[4-[3-(2-chlorophenyl)-1-methylpyrazole-4-carbonyl]morpholin-2-yl]acetic acid
CID 119248246
[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119409559
[3-(1-aminoethyl)piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone;hydrochloride
CID 119594333

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride (CID 119596816) is [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2cn(C)nc2-c2ccccc2Cl)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride?
The InChIKey is XQLNAQOXLUHOAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O.ClH/c1-12(20)13-6-5-9-23(10-13)18(24)15-11-22(2)21-17(15)14-7-3-4-8-16(14)19;/h3-4,7-8,11-13H,5-6,9-10,20H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride has a molecular weight of 383.32 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119596816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).