[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride

C20H29ClN4O2 — CID 120809106

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C20H28N4O2.ClH/c1-15(2)12-26-17-11-24(16-7-5-4-6-8-16)22-18(17)19(25)23-10-9-20(3,13-21)14-23;/h4-8,11,15H,9-10,12-14,21H2,1-3H3;1H
InChIKeyWZCGXQAYWMESMD-UHFFFAOYSA-N
MW392.93 g/mol
LogP3.14
Rot. Bonds6

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride (PubChem CID 120809106) has the molecular formula C20H29ClN4O2 and a molecular weight of 392.93 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
PubChem CID120809106
Molecular FormulaC20H29ClN4O2
Molecular Weight392.93 g/mol
Exact Mass392.20
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
SMILESCC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CCC(C)(CN)C1.Cl
InChIInChI=1S/C20H28N4O2.ClH/c1-15(2)12-26-17-11-24(16-7-5-4-6-8-16)22-18(17)19(25)23-10-9-20(3,13-21)14-23;/h4-8,11,15H,9-10,12-14,21H2,1-3H3;1H
InChIKeyWZCGXQAYWMESMD-UHFFFAOYSA-N
XLogP3.14
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(methylamino)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119492158
[4-(ethylaminomethyl)piperidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride
CID 119647294
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone
CID 119638258
5-methyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]piperidine-3-carboxylic acid
CID 122118295
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-propan-2-yloxy-2-pyridinyl)methanone;dihydrochloride
CID 120806144
(3R,4R)-4-cyclopropyl-1-[4-(2-methylpropoxy)-1-phenylpyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120978923
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 120804729
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(tetrazol-1-yl)phenyl]methanone
CID 120804243
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]methanone;dihydrochloride
CID 120807882
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 120809441
ethyl 4-(4-methoxy-1-phenylpyrazole-3-carbonyl)piperazine-1-carboxylate
CID 17404168
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-imidazo[1,2-a]pyridin-2-ylmethanone;dihydrochloride
CID 120809724

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride (CID 120809106) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride is CC(C)COc1cn(-c2ccccc2)nc1C(=O)N1CCC(C)(CN)C1.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride?
The InChIKey is WZCGXQAYWMESMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2.ClH/c1-15(2)12-26-17-11-24(16-7-5-4-6-8-16)22-18(17)19(25)23-10-9-20(3,13-21)14-23;/h4-8,11,15H,9-10,12-14,21H2,1-3H3;1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(2-methylpropoxy)-1-phenylpyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 120809106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).