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

C20H18BrN5O2 — CID 50799842

IUPAC(3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(C(=O)c2cc(-c3ccccn3)n[nH]2)CC1
InChIInChI=1S/C20H18BrN5O2/c21-15-5-3-4-14(12-15)19(27)25-8-10-26(11-9-25)20(28)18-13-17(23-24-18)16-6-1-2-7-22-16/h1-7,12-13H,8-11H2,(H,23,24)
InChIKeyYYMZWTNHNDWFID-UHFFFAOYSA-N
MW440.30 g/mol
LogP2.83
Rot. Bonds3

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

(3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (PubChem CID 50799842) has the molecular formula C20H18BrN5O2 and a molecular weight of 440.30 g/mol. Its IUPAC name is (3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
PubChem CID50799842
Molecular FormulaC20H18BrN5O2
Molecular Weight440.30 g/mol
Exact Mass439.06
IUPAC Name(3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(Br)c1)N1CCN(C(=O)c2cc(-c3ccccn3)n[nH]2)CC1
InChIInChI=1S/C20H18BrN5O2/c21-15-5-3-4-14(12-15)19(27)25-8-10-26(11-9-25)20(28)18-13-17(23-24-18)16-6-1-2-7-22-16/h1-7,12-13H,8-11H2,(H,23,24)
InChIKeyYYMZWTNHNDWFID-UHFFFAOYSA-N
XLogP2.83
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.30
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chlorophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799985
(2-fluorophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 50799893
2-(4-chlorophenyl)-1-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]ethanone
CID 50799767
[4-(2-hydroxy-2-methylpropyl)piperidin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 70848684
[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 74240394
pyridin-2-yl-[4-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 53087752
[4-(6-ethyl-5-fluoropyrimidin-4-yl)-1,4-diazepan-1-yl]-(3-pyridin-2-yl-1H-pyrazol-5-yl)methanone
CID 138383415
(3-bromophenyl)-[4-(5-phenyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 91914523
[4-(3-bromobenzoyl)piperazin-1-yl]-(3-hydroxyphenyl)methanone
CID 52859810
(3-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1355446
(3R)-N-(3-acetylphenyl)-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 92875196
(3-pyridin-2-yl-1H-pyrazol-5-yl)-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]methanone
CID 125178364

Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone (CID 50799842) is (3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is O=C(c1cccc(Br)c1)N1CCN(C(=O)c2cc(-c3ccccn3)n[nH]2)CC1.
What is the InChIKey of (3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
The InChIKey is YYMZWTNHNDWFID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN5O2/c21-15-5-3-4-14(12-15)19(27)25-8-10-26(11-9-25)20(28)18-13-17(23-24-18)16-6-1-2-7-22-16/h1-7,12-13H,8-11H2,(H,23,24).
What are the key properties of (3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone?
(3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone has a molecular weight of 440.30 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[4-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 50799842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).