(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

C16H18BrN3O — CID 90494885

IUPAC(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H18BrN3O/c17-15-5-2-1-4-14(15)16(21)19-10-6-13(7-11-19)12-20-9-3-8-18-20/h1-5,8-9,13H,6-7,10-12H2
InChIKeyBIIHHJJPQFBYNY-UHFFFAOYSA-N
MW348.24 g/mol
LogP3.20
Rot. Bonds3

About (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone

(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (PubChem CID 90494885) has the molecular formula C16H18BrN3O and a molecular weight of 348.24 g/mol. Its IUPAC name is (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
PubChem CID90494885
Molecular FormulaC16H18BrN3O
Molecular Weight348.24 g/mol
Exact Mass347.06
IUPAC Name(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCC(Cn2cccn2)CC1
InChIInChI=1S/C16H18BrN3O/c17-15-5-2-1-4-14(15)16(21)19-10-6-13(7-11-19)12-20-9-3-8-18-20/h1-5,8-9,13H,6-7,10-12H2
InChIKeyBIIHHJJPQFBYNY-UHFFFAOYSA-N
XLogP3.20
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-aminophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119947130
(2-methylsulfanylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494929
(2-bromophenyl)-[4-[(2-ethylimidazol-1-yl)methyl]piperidin-1-yl]methanone
CID 90492757
(2-bromophenyl)-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 60776073
(5-methyl-1-phenylpyrazol-4-yl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90495061
(4-methylphenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 90494869
1-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 52906688
[4-(pyrazol-1-ylmethyl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 90495097
(2-bromophenyl)-[4-[(1-methylimidazol-2-yl)sulfanylmethyl]piperidin-1-yl]methanone
CID 71800839
5-[4-(pyrazol-1-ylmethyl)piperidine-1-carbonyl]pyrazine-2-carboxylic acid
CID 138001709
(2-bromophenyl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62348185
[4-(2-aminooxyethyl)piperidin-1-yl]-(2-bromophenyl)methanone
CID 84607755

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone (CID 90494885) is (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is O=C(c1ccccc1Br)N1CCC(Cn2cccn2)CC1.
What is the InChIKey of (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is BIIHHJJPQFBYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN3O/c17-15-5-2-1-4-14(15)16(21)19-10-6-13(7-11-19)12-20-9-3-8-18-20/h1-5,8-9,13H,6-7,10-12H2.
What are the key properties of (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone?
(2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 348.24 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 90494885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).