[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride

C22H25ClN4O — CID 120745668

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCc1ccccc1-n1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cn1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-16-7-5-6-10-21(16)26-14-19(12-24-26)22(27)25-13-18(11-23)20(15-25)17-8-3-2-4-9-17;/h2-10,12,14,18,20H,11,13,15,23H2,1H3;1H/t18-,20+;/m1./s1
InChIKeyDWKBHJHDLKYNBO-VDWUQFQWSA-N
MW396.92 g/mol
LogP3.42
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride (PubChem CID 120745668) has the molecular formula C22H25ClN4O and a molecular weight of 396.92 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride
PubChem CID120745668
Molecular FormulaC22H25ClN4O
Molecular Weight396.92 g/mol
Exact Mass396.17
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride
SMILESCc1ccccc1-n1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cn1.Cl
InChIInChI=1S/C22H24N4O.ClH/c1-16-7-5-6-10-21(16)26-14-19(12-24-26)22(27)25-13-18(11-23)20(15-25)17-8-3-2-4-9-17;/h2-10,12,14,18,20H,11,13,15,23H2,1H3;1H/t18-,20+;/m1./s1
InChIKeyDWKBHJHDLKYNBO-VDWUQFQWSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride with MolForge

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone;dihydrochloride
CID 120742851
(3S,4S)-4-methyl-1-[1-(2-methylphenyl)pyrazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 120953540
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120743401
1-[1-(2-methylphenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 75469055
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methylthiophen-3-yl)methanone;hydrochloride
CID 120742923
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-3-methylsulfonylphenyl)methanone;hydrochloride
CID 120745790
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120742712
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(thiadiazol-5-yl)methanone;hydrochloride
CID 120743043
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 120745883

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride (CID 120745668) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride is Cc1ccccc1-n1cc(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)cn1.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride?
The InChIKey is DWKBHJHDLKYNBO-VDWUQFQWSA-N. The full InChI is InChI=1S/C22H24N4O.ClH/c1-16-7-5-6-10-21(16)26-14-19(12-24-26)22(27)25-13-18(11-23)20(15-25)17-8-3-2-4-9-17;/h2-10,12,14,18,20H,11,13,15,23H2,1H3;1H/t18-,20+;/m1./s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(2-methylphenyl)pyrazol-4-yl]methanone;hydrochloride is sourced from PubChem (CID 120745668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).