[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride

C22H25ClN4O — CID 119648835

IUPAC[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(-n2nccc2-c2ccccc2)c1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-23-16-20-11-6-14-25(20)22(27)18-9-5-10-19(15-18)26-21(12-13-24-26)17-7-3-2-4-8-17;/h2-5,7-10,12-13,15,20,23H,6,11,14,16H2,1H3;1H
InChIKeyHEQXKYSIFHIRGF-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.79
Rot. Bonds5

About [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride

[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride (PubChem CID 119648835) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride
PubChem CID119648835
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1cccc(-n2nccc2-c2ccccc2)c1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-23-16-20-11-6-14-25(20)22(27)18-9-5-10-19(15-18)26-21(12-13-24-26)17-7-3-2-4-8-17;/h2-5,7-10,12-13,15,20,23H,6,11,14,16H2,1H3;1H
InChIKeyHEQXKYSIFHIRGF-UHFFFAOYSA-N
XLogP3.79
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone
CID 166360657
[3-(5-phenylpyrazol-1-yl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551199
(4-amino-2-methylpiperidin-1-yl)-[3-(5-phenylpyrazol-1-yl)phenyl]methanone
CID 122149167
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(4-methyl-1,3-thiazol-2-yl)phenyl]methanone;dihydrochloride
CID 119649898
N-methyl-3-[2-(methylaminomethyl)pyrrolidine-1-carbonyl]-N-phenylbenzamide
CID 119650299
[2-(methylaminomethyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 119650990
[2-(methylaminomethyl)pyrrolidin-1-yl]-quinoxalin-6-ylmethanone
CID 115316307
(3-hydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250409
(4-hydroxy-3-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 107672250
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 119651558
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 120806512

Frequently Asked Questions

What is the IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride (CID 119648835) is [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1cccc(-n2nccc2-c2ccccc2)c1.Cl.
What is the InChIKey of [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The InChIKey is HEQXKYSIFHIRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.ClH/c1-23-16-20-11-6-14-25(20)22(27)18-9-5-10-19(15-18)26-21(12-13-24-26)17-7-3-2-4-8-17;/h2-5,7-10,12-13,15,20,23H,6,11,14,16H2,1H3;1H.
What are the key properties of [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride?
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119648835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).