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

C18H24Cl2N4O — CID 119596054

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)C1.Cl
InChIInChI=1S/C18H23ClN4O.ClH/c1-13(20)14-6-4-8-22(10-14)18(24)16-9-21-23(12-16)11-15-5-2-3-7-17(15)19;/h2-3,5,7,9,12-14H,4,6,8,10-11,20H2,1H3;1H
InChIKeyDWFYSXVGTVVUQR-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.21
Rot. Bonds4

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

[3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride (PubChem CID 119596054) has the molecular formula C18H24Cl2N4O and a molecular weight of 383.32 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
PubChem CID119596054
Molecular FormulaC18H24Cl2N4O
Molecular Weight383.32 g/mol
Exact Mass382.13
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
SMILESCC(N)C1CCCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)C1.Cl
InChIInChI=1S/C18H23ClN4O.ClH/c1-13(20)14-6-4-8-22(10-14)18(24)16-9-21-23(12-16)11-15-5-2-3-7-17(15)19;/h2-3,5,7,9,12-14H,4,6,8,10-11,20H2,1H3;1H
InChIKeyDWFYSXVGTVVUQR-UHFFFAOYSA-N
XLogP3.21
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

ethyl 1-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 42924083
(4-aminopiperidin-1-yl)-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride
CID 119376171
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(3-methylpiperazin-1-yl)methanone
CID 154759833
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[1-(2,4-dichlorophenyl)pyrazol-4-yl]methanone
CID 124690973
2-[4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156929
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 125146242
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(cyclopropylmethyl)piperazin-1-yl]methanone
CID 55901774
(1-benzylpyrazol-4-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489971
4-[1-[(2-chlorophenyl)methyl]pyrazole-4-carbonyl]morpholine-2-carboxylic acid
CID 119240052
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 39688452
(1-benzylpyrazol-4-yl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 35763357
[3-(1-aminoethyl)piperidin-1-yl]-[3-(2-chlorophenyl)-1-methylpyrazol-4-yl]methanone;hydrochloride
CID 119596816

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride (CID 119596054) is [3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride is CC(N)C1CCCN(C(=O)c2cnn(Cc3ccccc3Cl)c2)C1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride?
The InChIKey is DWFYSXVGTVVUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O.ClH/c1-13(20)14-6-4-8-22(10-14)18(24)16-9-21-23(12-16)11-15-5-2-3-7-17(15)19;/h2-3,5,7,9,12-14H,4,6,8,10-11,20H2,1H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride has a molecular weight of 383.32 g/mol, XLogP of 3.21, 4 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]-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 119596054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).