2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal

C11H16BrN3O — CID 174545062

IUPAC2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal
SMILESCC(C=O)N1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C11H16BrN3O/c1-9(8-16)14-4-2-11(3-5-14)15-7-10(12)6-13-15/h6-9,11H,2-5H2,1H3
InChIKeyCVIWJDCSBCOIEV-UHFFFAOYSA-N
MW286.17 g/mol
LogP1.87
Rot. Bonds3

About 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal

2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal (PubChem CID 174545062) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal.

Molecular Properties

Compound Name2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal
PubChem CID174545062
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal
SMILESCC(C=O)N1CCC(n2cc(Br)cn2)CC1
InChIInChI=1S/C11H16BrN3O/c1-9(8-16)14-4-2-11(3-5-14)15-7-10(12)6-13-15/h6-9,11H,2-5H2,1H3
InChIKeyCVIWJDCSBCOIEV-UHFFFAOYSA-N
XLogP1.87
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromopyrazol-1-yl)-1-methylpiperidine
CID 59599418
4-(4-bromopyrazol-1-yl)piperidine-1-carboxylic acid
CID 67027237
1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-ol
CID 117124728
(2S)-2-amino-1-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119782602
(4R)-4-(4-bromopyrazol-1-yl)-1,2,2-trimethylpiperidine
CID 168945390
[4-(4-bromopyrazol-1-yl)cyclohexyl]methanamine
CID 82380397
2-[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]-5-methylpyrimidine
CID 126947069
N-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-amine
CID 123761196
4-[4-(1,1-difluoroethyl)pyrazol-1-yl]-1-propan-2-ylpiperidine
CID 129227656
3-(4-bromopyrazol-1-yl)thiolane 1,1-dioxide
CID 61057040
1-(azetidin-3-yl)-4-bromopyrazole;tert-butyl formate
CID 174765943
4-(4-bromopyrazol-1-yl)cyclohexane-1-carbohydrazide
CID 142544413

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal?
The IUPAC name of 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal (CID 174545062) is 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal.
What is the SMILES notation for 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal?
The canonical SMILES for 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal is CC(C=O)N1CCC(n2cc(Br)cn2)CC1.
What is the InChIKey of 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal?
The InChIKey is CVIWJDCSBCOIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-9(8-16)14-4-2-11(3-5-14)15-7-10(12)6-13-15/h6-9,11H,2-5H2,1H3.
What are the key properties of 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal?
2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal has a molecular weight of 286.17 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromopyrazol-1-yl)piperidin-1-yl]propanal is sourced from PubChem (CID 174545062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).