[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride

C16H20BrClN4O — CID 119412812

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1nn(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2)c(C)c1Br.Cl
InChIInChI=1S/C16H19BrN4O.ClH/c1-10-15(17)11(2)21(19-10)14-5-3-12(4-6-14)16(22)20-8-7-13(18)9-20;/h3-6,13H,7-9,18H2,1-2H3;1H/t13-;/m1./s1
InChIKeyPCWRDVQAQRVHKU-BTQNPOSSSA-N
MW399.72 g/mol
LogP2.85
Rot. Bonds2

About [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride

[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride (PubChem CID 119412812) has the molecular formula C16H20BrClN4O and a molecular weight of 399.72 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
PubChem CID119412812
Molecular FormulaC16H20BrClN4O
Molecular Weight399.72 g/mol
Exact Mass398.05
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
SMILESCc1nn(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2)c(C)c1Br.Cl
InChIInChI=1S/C16H19BrN4O.ClH/c1-10-15(17)11(2)21(19-10)14-5-3-12(4-6-14)16(22)20-8-7-13(18)9-20;/h3-6,13H,7-9,18H2,1-2H3;1H/t13-;/m1./s1
InChIKeyPCWRDVQAQRVHKU-BTQNPOSSSA-N
XLogP2.85
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 124611970
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119376722
(3-aminopyrrolidin-1-yl)-(4-hydroxyphenyl)methanone
CID 62067516
(3-aminopyrrolidin-1-yl)-(3,4-dimethylphenyl)methanone;hydrochloride
CID 119483089
[(3R)-3-aminopyrrolidin-1-yl]-(4-propan-2-ylphenyl)methanone;hydrochloride
CID 119413093
[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 119473019
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528
[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
(3-aminopyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 59657899
[(3R)-3-aminopyrrolidin-1-yl]-[4-[ethyl(propyl)amino]phenyl]methanone;dihydrochloride
CID 119409534
[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydropyrano[4,3-b]pyridin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone
CID 97223366
[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)phenyl]-(4-aminopiperidin-1-yl)methanone;hydrochloride
CID 154905790

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride (CID 119412812) is [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride is Cc1nn(-c2ccc(C(=O)N3CC[C@@H](N)C3)cc2)c(C)c1Br.Cl.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride?
The InChIKey is PCWRDVQAQRVHKU-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H19BrN4O.ClH/c1-10-15(17)11(2)21(19-10)14-5-3-12(4-6-14)16(22)20-8-7-13(18)9-20;/h3-6,13H,7-9,18H2,1-2H3;1H/t13-;/m1./s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride?
[(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride has a molecular weight of 399.72 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[4-(4-bromo-3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119412812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).