[1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone

C15H17BrN4O — CID 119470770

IUPAC[1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C15H17BrN4O/c1-11-8-17-5-6-19(11)15(21)12-9-18-20(10-12)14-4-2-3-13(16)7-14/h2-4,7,9-11,17H,5-6,8H2,1H3
InChIKeyHFNCCRCORFLPAP-UHFFFAOYSA-N
MW349.23 g/mol
LogP2.07
Rot. Bonds2

About [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone

[1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone (PubChem CID 119470770) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone
PubChem CID119470770
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name[1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone
SMILESCC1CNCCN1C(=O)c1cnn(-c2cccc(Br)c2)c1
InChIInChI=1S/C15H17BrN4O/c1-11-8-17-5-6-19(11)15(21)12-9-18-20(10-12)14-4-2-3-13(16)7-14/h2-4,7,9-11,17H,5-6,8H2,1H3
InChIKeyHFNCCRCORFLPAP-UHFFFAOYSA-N
XLogP2.07
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone (CID 119470770) is [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone is CC1CNCCN1C(=O)c1cnn(-c2cccc(Br)c2)c1.
What is the InChIKey of [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone?
The InChIKey is HFNCCRCORFLPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4O/c1-11-8-17-5-6-19(11)15(21)12-9-18-20(10-12)14-4-2-3-13(16)7-14/h2-4,7,9-11,17H,5-6,8H2,1H3.
What are the key properties of [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone?
[1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone has a molecular weight of 349.23 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-bromophenyl)pyrazol-4-yl]-(2-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 119470770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).