(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

C16H20BrClN4O — CID 119652153

IUPAC(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1[nH]nc(-c2ccccc2)c1Br.Cl
InChIInChI=1S/C16H19BrN4O.ClH/c1-18-10-12-8-5-9-21(12)16(22)15-13(17)14(19-20-15)11-6-3-2-4-7-11;/h2-4,6-7,12,18H,5,8-10H2,1H3,(H,19,20);1H
InChIKeyRTTKAXHYCROFIX-UHFFFAOYSA-N
MW399.72 g/mol
LogP3.09
Rot. Bonds4

About (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride

(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 119652153) has the molecular formula C16H20BrClN4O and a molecular weight of 399.72 g/mol. Its IUPAC name is (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID119652153
Molecular FormulaC16H20BrClN4O
Molecular Weight399.72 g/mol
Exact Mass398.05
IUPAC Name(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN1C(=O)c1[nH]nc(-c2ccccc2)c1Br.Cl
InChIInChI=1S/C16H19BrN4O.ClH/c1-18-10-12-8-5-9-21(12)16(22)15-13(17)14(19-20-15)11-6-3-2-4-7-11;/h2-4,6-7,12,18H,5,8-10H2,1H3,(H,19,20);1H
InChIKeyRTTKAXHYCROFIX-UHFFFAOYSA-N
XLogP3.09
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.72
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 119398900
(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 95092319
(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119493767
[2-(methylaminomethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 119651558
[2-(methylaminomethyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone;dihydrochloride
CID 119651815
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119649171
[2-(methylaminomethyl)pyrrolidin-1-yl]-(1H-pyrrol-2-yl)methanone;hydrochloride
CID 119649627
2,3-dihydro-1H-inden-2-yl-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 106893430
[2-(methylaminomethyl)pyrrolidin-1-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 119649052
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495
[2-(methylaminomethyl)pyrrolidin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone;hydrochloride
CID 119650990
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 81483948

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride (CID 119652153) is (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is CNCC1CCCN1C(=O)c1[nH]nc(-c2ccccc2)c1Br.Cl.
What is the InChIKey of (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is RTTKAXHYCROFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O.ClH/c1-18-10-12-8-5-9-21(12)16(22)15-13(17)14(19-20-15)11-6-3-2-4-7-11;/h2-4,6-7,12,18H,5,8-10H2,1H3,(H,19,20);1H.
What are the key properties of (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride?
(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 399.72 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119652153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).