(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone

C21H19BrFN3O — CID 95092319

IUPAC(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCC[C@@H]1Cc1cccc(F)c1
InChIInChI=1S/C21H19BrFN3O/c22-18-19(15-7-2-1-3-8-15)24-25-20(18)21(27)26-11-5-10-17(26)13-14-6-4-9-16(23)12-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,24,25)/t17-/m1/s1
InChIKeyHBXSHWUEHQBGEK-QGZVFWFLSA-N
MW428.31 g/mol
LogP4.83
Rot. Bonds4

About (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone

(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 95092319) has the molecular formula C21H19BrFN3O and a molecular weight of 428.31 g/mol. Its IUPAC name is (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
PubChem CID95092319
Molecular FormulaC21H19BrFN3O
Molecular Weight428.31 g/mol
Exact Mass427.07
IUPAC Name(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
SMILESO=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCC[C@@H]1Cc1cccc(F)c1
InChIInChI=1S/C21H19BrFN3O/c22-18-19(15-7-2-1-3-8-15)24-25-20(18)21(27)26-11-5-10-17(26)13-14-6-4-9-16(23)12-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,24,25)/t17-/m1/s1
InChIKeyHBXSHWUEHQBGEK-QGZVFWFLSA-N
XLogP4.83
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119652153
[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 97014540
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-naphthalen-1-ylmethanone
CID 71880144
[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[5-(furan-2-yl)-1H-pyrazol-3-yl]methanone
CID 97077308
2-amino-1-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]ethanone;hydrochloride
CID 119296824
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 55805135
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 136515250
[(2S)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 99796063
3-[[2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122019188
1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 47079509
[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]-[(2S,4S)-2-methylpiperidin-4-yl]methanone
CID 120624041
6-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-4,5-dihydropyridazin-3-one
CID 94106743

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone (CID 95092319) is (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is O=C(c1[nH]nc(-c2ccccc2)c1Br)N1CCC[C@@H]1Cc1cccc(F)c1.
What is the InChIKey of (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is HBXSHWUEHQBGEK-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H19BrFN3O/c22-18-19(15-7-2-1-3-8-15)24-25-20(18)21(27)26-11-5-10-17(26)13-14-6-4-9-16(23)12-14/h1-4,6-9,12,17H,5,10-11,13H2,(H,24,25)/t17-/m1/s1.
What are the key properties of (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone?
(4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 428.31 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-phenyl-1H-pyrazol-5-yl)-[(2R)-2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95092319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).