[3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride

C22H27Cl2N5O — CID 119394788

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1.Cl.Cl
InChIInChI=1S/C22H25N5O.2ClH/c1-23-13-17-7-6-12-26(15-17)22(28)20-16-27(19-9-3-2-4-10-19)25-21(20)18-8-5-11-24-14-18;;/h2-5,8-11,14,16-17,23H,6-7,12-13,15H2,1H3;2*1H
InChIKeyNNEKNNITAZAHHP-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.85
Rot. Bonds5

About [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride

[3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride (PubChem CID 119394788) has the molecular formula C22H27Cl2N5O and a molecular weight of 448.40 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride
PubChem CID119394788
Molecular FormulaC22H27Cl2N5O
Molecular Weight448.40 g/mol
Exact Mass447.16
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride
SMILESCNCC1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1.Cl.Cl
InChIInChI=1S/C22H25N5O.2ClH/c1-23-13-17-7-6-12-26(15-17)22(28)20-16-27(19-9-3-2-4-10-19)25-21(20)18-8-5-11-24-14-18;;/h2-5,8-11,14,16-17,23H,6-7,12-13,15H2,1H3;2*1H
InChIKeyNNEKNNITAZAHHP-UHFFFAOYSA-N
XLogP3.85
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1,3-diphenylpyrazol-4-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119538902
[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613068
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-(4-propylpiperidin-1-yl)methanone
CID 167974805
[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119540012
(2-methylmorpholin-4-yl)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 24575607
methyl 1-(1-phenyl-3-pyridin-3-ylpyrazole-4-carbonyl)piperidine-4-carboxylate
CID 51153893
[3-(methylaminomethyl)pyrrolidin-1-yl]-(3-methyl-1-phenylpyrazol-4-yl)methanone
CID 119540836
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 120819044
(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9397141
[3-(methylaminomethyl)piperidin-1-yl]-(5-phenyl-1H-pyrazol-4-yl)methanone;hydrochloride
CID 119395429
[4-(4-chlorophenyl)piperazin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone
CID 60557626
1-phenyl-N-(piperidin-3-ylmethyl)-3-pyridin-3-ylpyrazole-4-carboxamide;dihydrochloride
CID 119459838

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride (CID 119394788) is [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride is CNCC1CCCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)C1.Cl.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride?
The InChIKey is NNEKNNITAZAHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O.2ClH/c1-23-13-17-7-6-12-26(15-17)22(28)20-16-27(19-9-3-2-4-10-19)25-21(20)18-8-5-11-24-14-18;;/h2-5,8-11,14,16-17,23H,6-7,12-13,15H2,1H3;2*1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride has a molecular weight of 448.40 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)methanone;dihydrochloride is sourced from PubChem (CID 119394788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).