[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride

C22H25ClN4O — CID 120806512

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cccc(-n3nccc3-c3ccccc3)c2)C1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-22(15-23)11-13-25(16-22)21(27)18-8-5-9-19(14-18)26-20(10-12-24-26)17-6-3-2-4-7-17;/h2-10,12,14H,11,13,15-16,23H2,1H3;1H
InChIKeyDLAKPAUILWALJZ-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.77
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride (PubChem CID 120806512) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride
PubChem CID120806512
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride
SMILESCC1(CN)CCN(C(=O)c2cccc(-n3nccc3-c3ccccc3)c2)C1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-22(15-23)11-13-25(16-22)21(27)18-8-5-9-19(14-18)26-20(10-12-24-26)17-6-3-2-4-7-17;/h2-10,12,14H,11,13,15-16,23H2,1H3;1H
InChIKeyDLAKPAUILWALJZ-UHFFFAOYSA-N
XLogP3.77
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenoxyphenyl)methanone;hydrochloride
CID 120806066
3-(5-phenylpyrazol-1-yl)benzoic acid
CID 16773226
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 120809441
[3-(5-phenylpyrazol-1-yl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 47877940
3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylbenzamide;hydrochloride
CID 120808264
[3-(5-phenylpyrazol-1-yl)phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 56551199
[2-(methylaminomethyl)pyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119648835
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 120804819
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-pyridin-4-yloxyphenyl)methanone
CID 120807953
3-[3-(5-phenylpyrazol-1-yl)phenyl]benzoic acid
CID 118577261
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-thiazol-5-yl)methanone
CID 120803771
morpholin-4-yl-[1-[3-(5-phenylpyrazol-1-yl)benzoyl]piperidin-4-yl]methanone
CID 47076761

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride (CID 120806512) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride is CC1(CN)CCN(C(=O)c2cccc(-n3nccc3-c3ccccc3)c2)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The InChIKey is DLAKPAUILWALJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O.ClH/c1-22(15-23)11-13-25(16-22)21(27)18-8-5-9-19(14-18)26-20(10-12-24-26)17-6-3-2-4-7-17;/h2-10,12,14H,11,13,15-16,23H2,1H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(5-phenylpyrazol-1-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 120806512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).