(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone

C21H19BrN4O2 — CID 20910987

IUPAC(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C21H19BrN4O2/c22-17-9-5-4-8-16(17)20(27)25-10-12-26(13-11-25)21(28)19-14-18(23-24-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,23,24)
InChIKeyPROBLUAMEMQSBA-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.44
Rot. Bonds3

About (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone

(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 20910987) has the molecular formula C21H19BrN4O2 and a molecular weight of 439.31 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID20910987
Molecular FormulaC21H19BrN4O2
Molecular Weight439.31 g/mol
Exact Mass438.07
IUPAC Name(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(C(=O)c2ccccc2Br)CC1
InChIInChI=1S/C21H19BrN4O2/c22-17-9-5-4-8-16(17)20(27)25-10-12-26(13-11-25)21(28)19-14-18(23-24-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,23,24)
InChIKeyPROBLUAMEMQSBA-UHFFFAOYSA-N
XLogP3.44
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-phenyl-1H-pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119403052
N'-(2-bromobenzoyl)-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 27672307
1-[4-[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 55867230
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 20918077
(3-phenyl-1H-pyrazol-5-yl)-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 42024085
1-(3-phenyl-1H-pyrazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 63031096
(4-benzhydrylpiperazin-1-yl)-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 20953289
(3-phenyl-1H-pyrazol-5-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone
CID 71702362
[3-(4-bromophenyl)-1H-pyrazol-5-yl]-morpholin-4-ylmethanone
CID 38549380
[4-(2-bromobenzoyl)piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 108534141
[(3R)-3-methylpiperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 27258020

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (CID 20910987) is (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is O=C(c1cc(-c2ccccc2)n[nH]1)N1CCN(C(=O)c2ccccc2Br)CC1.
What is the InChIKey of (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is PROBLUAMEMQSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O2/c22-17-9-5-4-8-16(17)20(27)25-10-12-26(13-11-25)21(28)19-14-18(23-24-19)15-6-2-1-3-7-15/h1-9,14H,10-13H2,(H,23,24).
What are the key properties of (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 439.31 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 20910987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).