[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride

C15H18BrClN4O — CID 119634681

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccn(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN4O.ClH/c16-11-3-1-4-12(9-11)20-8-6-14(18-20)15(21)19-7-2-5-13(19)10-17;/h1,3-4,6,8-9,13H,2,5,7,10,17H2;1H
InChIKeyPRWQYONIJQDUCU-UHFFFAOYSA-N
MW385.69 g/mol
LogP2.62
Rot. Bonds3

About [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride

[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride (PubChem CID 119634681) has the molecular formula C15H18BrClN4O and a molecular weight of 385.69 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride
PubChem CID119634681
Molecular FormulaC15H18BrClN4O
Molecular Weight385.69 g/mol
Exact Mass384.04
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride
SMILESCl.NCC1CCCN1C(=O)c1ccn(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H17BrN4O.ClH/c16-11-3-1-4-12(9-11)20-8-6-14(18-20)15(21)19-7-2-5-13(19)10-17;/h1,3-4,6,8-9,13H,2,5,7,10,17H2;1H
InChIKeyPRWQYONIJQDUCU-UHFFFAOYSA-N
XLogP2.62
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.69
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(aminomethyl)pyrrolidin-1-yl]-(1-phenylpyrazol-3-yl)methanone
CID 119634575
[2-(aminomethyl)piperidin-1-yl]-[1-(3-chlorophenyl)pyrazol-3-yl]methanone
CID 119467359
[(2S)-2-(aminomethyl)piperidin-1-yl]-[1-(3-fluorophenyl)pyrazol-3-yl]methanone
CID 124573470
[2-(1-aminoethyl)piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 119437734
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone
CID 125135425
[1-(3-fluorophenyl)pyrazol-3-yl]-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124687400
2-[1-[1-(3-bromophenyl)pyrazole-3-carbonyl]piperidin-4-yl]acetic acid
CID 119178739
[1-(3-bromophenyl)pyrazol-3-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124687244
[1-(3-fluorophenyl)pyrazol-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95346124
3-amino-N-[[1-[1-(3-chlorophenyl)pyrazole-3-carbonyl]piperidin-2-yl]methyl]propanamide
CID 120580221
3-[(2R)-1-(1-phenylpyrazole-3-carbonyl)piperidin-2-yl]propanoic acid
CID 124701420
[1-(3-bromophenyl)pyrazol-3-yl]-(1,4-diazepan-1-yl)methanone
CID 119418755

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride (CID 119634681) is [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride is Cl.NCC1CCCN1C(=O)c1ccn(-c2cccc(Br)c2)n1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride?
The InChIKey is PRWQYONIJQDUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O.ClH/c16-11-3-1-4-12(9-11)20-8-6-14(18-20)15(21)19-7-2-5-13(19)10-17;/h1,3-4,6,8-9,13H,2,5,7,10,17H2;1H.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride?
[2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride has a molecular weight of 385.69 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[1-(3-bromophenyl)pyrazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119634681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).