[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

C22H23BrN4O2 — CID 35323460

IUPAC[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cn4cc(Br)cn4)cc3)CC2)cc1
InChIInChI=1S/C22H23BrN4O2/c1-29-21-8-6-20(7-9-21)25-10-12-26(13-11-25)22(28)18-4-2-17(3-5-18)15-27-16-19(23)14-24-27/h2-9,14,16H,10-13,15H2,1H3
InChIKeyRZSDOKGCYWCGEG-UHFFFAOYSA-N
MW455.36 g/mol
LogP3.66
Rot. Bonds5

About [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone

[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (PubChem CID 35323460) has the molecular formula C22H23BrN4O2 and a molecular weight of 455.36 g/mol. Its IUPAC name is [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
PubChem CID35323460
Molecular FormulaC22H23BrN4O2
Molecular Weight455.36 g/mol
Exact Mass454.10
IUPAC Name[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccc(Cn4cc(Br)cn4)cc3)CC2)cc1
InChIInChI=1S/C22H23BrN4O2/c1-29-21-8-6-20(7-9-21)25-10-12-26(13-11-25)22(28)18-4-2-17(3-5-18)15-27-16-19(23)14-24-27/h2-9,14,16H,10-13,15H2,1H3
InChIKeyRZSDOKGCYWCGEG-UHFFFAOYSA-N
XLogP3.66
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-chlorophenyl)piperazin-1-yl]methanone
CID 95754507
[4-(methoxymethyl)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 6498957
[4-(4-methoxyphenyl)piperazin-1-yl]-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]phenyl]methanone
CID 43922370
[4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 48981634
[4-(4-bromopyrazol-1-yl)phenyl]-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 46438437
[4-(4-methoxyphenyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 1244092
1-[4-[(4-bromopyrazol-1-yl)methyl]benzoyl]piperidine-4-carboxamide
CID 35524429
[4-[1-(4-bromophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 55774534
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-(3-methylpiperidin-1-yl)methanone
CID 45147653
4-[(4-bromopyrazol-1-yl)methyl]-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 3555189
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
[4-(diethylamino)phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9159073

Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone (CID 35323460) is [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccc(Cn4cc(Br)cn4)cc3)CC2)cc1.
What is the InChIKey of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is RZSDOKGCYWCGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN4O2/c1-29-21-8-6-20(7-9-21)25-10-12-26(13-11-25)22(28)18-4-2-17(3-5-18)15-27-16-19(23)14-24-27/h2-9,14,16H,10-13,15H2,1H3.
What are the key properties of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone?
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 455.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 35323460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).