(4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

C17H21BrN4O — CID 24811301

IUPAC(4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CCc3ccccc3)CC2)n1
InChIInChI=1S/C17H21BrN4O/c1-20-13-15(18)16(19-20)17(23)22-11-9-21(10-12-22)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyPWQGHDPHOSZSAV-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.18
Rot. Bonds4

About (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone

(4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 24811301) has the molecular formula C17H21BrN4O and a molecular weight of 377.29 g/mol. Its IUPAC name is (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID24811301
Molecular FormulaC17H21BrN4O
Molecular Weight377.29 g/mol
Exact Mass376.09
IUPAC Name(4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESCn1cc(Br)c(C(=O)N2CCN(CCc3ccccc3)CC2)n1
InChIInChI=1S/C17H21BrN4O/c1-20-13-15(18)16(19-20)17(23)22-11-9-21(10-12-22)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3
InChIKeyPWQGHDPHOSZSAV-UHFFFAOYSA-N
XLogP2.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 24811301) is (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is Cn1cc(Br)c(C(=O)N2CCN(CCc3ccccc3)CC2)n1.
What is the InChIKey of (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is PWQGHDPHOSZSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O/c1-20-13-15(18)16(19-20)17(23)22-11-9-21(10-12-22)8-7-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3.
What are the key properties of (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone?
(4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 377.29 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-1-methylpyrazol-3-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24811301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).