[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone

C16H19BrN4O — CID 124611500

IUPAC[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc(Br)cc2C(=O)N2CC[C@@H](CN)C2)cc1
InChIInChI=1S/C16H19BrN4O/c1-11-2-4-13(5-3-11)21-14(8-15(17)19-21)16(22)20-7-6-12(9-18)10-20/h2-5,8,12H,6-7,9-10,18H2,1H3/t12-/m0/s1
InChIKeyALITWMIWUGJBFB-LBPRGKRZSA-N
MW363.26 g/mol
LogP2.36
Rot. Bonds3

About [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone (PubChem CID 124611500) has the molecular formula C16H19BrN4O and a molecular weight of 363.26 g/mol. Its IUPAC name is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone
PubChem CID124611500
Molecular FormulaC16H19BrN4O
Molecular Weight363.26 g/mol
Exact Mass362.07
IUPAC Name[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc(Br)cc2C(=O)N2CC[C@@H](CN)C2)cc1
InChIInChI=1S/C16H19BrN4O/c1-11-2-4-13(5-3-11)21-14(8-15(17)19-21)16(22)20-7-6-12(9-18)10-20/h2-5,8,12H,6-7,9-10,18H2,1H3/t12-/m0/s1
InChIKeyALITWMIWUGJBFB-LBPRGKRZSA-N
XLogP2.36
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone with MolForge

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Related Compounds

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 124611970
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892
[3-(aminomethyl)pyrrolidin-1-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 62063026
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
N-(3-aminopropyl)-3-bromo-N-methyl-1-(4-methylphenyl)pyrazole-5-carboxamide
CID 91645367
1-[3-(2-chlorophenyl)-1-(4-methylphenyl)pyrazole-5-carbonyl]piperidine-4-carboxamide
CID 42759343
[3-(aminomethyl)pyrrolidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone;hydrochloride
CID 119487002
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(3-bromophenyl)-1-methylpyrrol-2-yl]methanone
CID 125146843
[3-(aminomethyl)pyrrolidin-1-yl]-[3-(4-methylphenyl)thiophen-2-yl]methanone;hydrochloride
CID 119483382
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
[3-(aminomethyl)pyrrolidin-1-yl]-[1-[(3-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanone
CID 119485226
[3-(aminomethyl)pyrrolidin-1-yl]-[1-(3-methylphenyl)triazol-4-yl]methanone
CID 119485152

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone?
The IUPAC name of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone (CID 124611500) is [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone.
What is the SMILES notation for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone?
The canonical SMILES for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone is Cc1ccc(-n2nc(Br)cc2C(=O)N2CC[C@@H](CN)C2)cc1.
What is the InChIKey of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone?
The InChIKey is ALITWMIWUGJBFB-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19BrN4O/c1-11-2-4-13(5-3-11)21-14(8-15(17)19-21)16(22)20-7-6-12(9-18)10-20/h2-5,8,12H,6-7,9-10,18H2,1H3/t12-/m0/s1.
What are the key properties of [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone?
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone has a molecular weight of 363.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[3-bromo-1-(4-methylphenyl)pyrazol-5-yl]methanone is sourced from PubChem (CID 124611500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).