[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone

C19H24BrN3O2 — CID 97065528

IUPAC[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCC[C@H]([C@@H](C)O)C1
InChIInChI=1S/C19H24BrN3O2/c1-12-18(19(25)22-10-4-5-15(11-22)14(3)24)13(2)23(21-12)17-8-6-16(20)7-9-17/h6-9,14-15,24H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyLNQMKNXAXLXNRM-CABCVRRESA-N
MW406.32 g/mol
LogP3.48
Rot. Bonds3

About [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone

[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone (PubChem CID 97065528) has the molecular formula C19H24BrN3O2 and a molecular weight of 406.32 g/mol. Its IUPAC name is [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
PubChem CID97065528
Molecular FormulaC19H24BrN3O2
Molecular Weight406.32 g/mol
Exact Mass405.11
IUPAC Name[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone
SMILESCc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCC[C@H]([C@@H](C)O)C1
InChIInChI=1S/C19H24BrN3O2/c1-12-18(19(25)22-10-4-5-15(11-22)14(3)24)13(2)23(21-12)17-8-6-16(20)7-9-17/h6-9,14-15,24H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKeyLNQMKNXAXLXNRM-CABCVRRESA-N
XLogP3.48
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.32
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methanone
CID 119595022
1-[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-2-cyclopentylethanone
CID 55859690
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119491020
[4-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55859697
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 111694964
1-[1-(4-bromophenyl)-3,5-dimethylpyrazole-4-carbonyl]-N-phenylpiperidine-4-carboxamide
CID 46492518
azepan-1-yl-(3,5-dimethyl-1-phenylpyrazol-4-yl)methanone
CID 9036569
(3,5-dimethyl-1-phenylpyrazol-4-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559904
1-(4-bromophenyl)-3,5-dimethyl-N-(3-methylcyclohexyl)pyrazole-4-carboxamide
CID 60520229
[1-(3-hydroxyphenyl)-3,5-dimethylpyrazol-4-yl]-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]methanone
CID 71040672
[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 27257536
[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78804335

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone?
The IUPAC name of [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone (CID 97065528) is [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone.
What is the SMILES notation for [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone?
The canonical SMILES for [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone is Cc1nn(-c2ccc(Br)cc2)c(C)c1C(=O)N1CCC[C@H]([C@@H](C)O)C1.
What is the InChIKey of [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone?
The InChIKey is LNQMKNXAXLXNRM-CABCVRRESA-N. The full InChI is InChI=1S/C19H24BrN3O2/c1-12-18(19(25)22-10-4-5-15(11-22)14(3)24)13(2)23(21-12)17-8-6-16(20)7-9-17/h6-9,14-15,24H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone?
[1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone has a molecular weight of 406.32 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-3,5-dimethylpyrazol-4-yl]-[(3S)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 97065528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).