[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone

C17H21BrN4O — CID 124611970

IUPAC[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3CC[C@H](CN)C3)cc2)c(C)c1Br
InChIInChI=1S/C17H21BrN4O/c1-11-16(18)12(2)22(20-11)15-5-3-14(4-6-15)17(23)21-8-7-13(9-19)10-21/h3-6,13H,7-10,19H2,1-2H3/t13-/m1/s1
InChIKeyIWRSLYXYMLOOPQ-CYBMUJFWSA-N
MW377.29 g/mol
LogP2.67
Rot. Bonds3

About [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone (PubChem CID 124611970) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
PubChem CID124611970
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
SMILESCc1nn(-c2ccc(C(=O)N3CC[C@H](CN)C3)cc2)c(C)c1Br
InChIInChI=1S/C17H21BrN4O/c1-11-16(18)12(2)22(20-11)15-5-3-14(4-6-15)17(23)21-8-7-13(9-19)10-21/h3-6,13H,7-10,19H2,1-2H3/t13-/m1/s1
InChIKeyIWRSLYXYMLOOPQ-CYBMUJFWSA-N
XLogP2.67
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119412812
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone
CID 124611500
[3-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanylphenyl)methanone;hydrochloride
CID 119483346
[3-(aminomethyl)pyrrolidin-1-yl]-(4-iodophenyl)methanone
CID 62062850
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044
[3-(aminomethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 119486906
3-[1-[4-[3-(ethoxymethyl)pyrrolidine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 119187065
[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-[(2S)-2-methyl-1,9-dioxa-4-azaspiro[5.5]undecan-4-yl]methanone
CID 171359325
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(methoxymethyl)phenyl]methanone
CID 124611915
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-3-methylphenyl)methanone
CID 112701263
[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 119473019
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119485486

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The IUPAC name of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone (CID 124611970) is [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The canonical SMILES for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone is Cc1nn(-c2ccc(C(=O)N3CC[C@H](CN)C3)cc2)c(C)c1Br.
What is the InChIKey of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone?
The InChIKey is IWRSLYXYMLOOPQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-11-16(18)12(2)22(20-11)15-5-3-14(4-6-15)17(23)21-8-7-13(9-19)10-21/h3-6,13H,7-10,19H2,1-2H3/t13-/m1/s1.
What are the key properties of [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone?
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone has a molecular weight of 377.29 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 124611970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).