[(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone

C15H17BrN4O — CID 125139715

IUPAC[(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCC[C@H](Nc2cccc(Br)c2)C1
InChIInChI=1S/C15H17BrN4O/c16-11-3-1-4-12(9-11)18-13-5-2-8-20(10-13)15(21)14-6-7-17-19-14/h1,3-4,6-7,9,13,18H,2,5,8,10H2,(H,17,19)/t13-/m0/s1
InChIKeySQCYLZPRHMAHFE-ZDUSSCGKSA-N
MW349.23 g/mol
LogP2.89
Rot. Bonds3

About [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone

[(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 125139715) has the molecular formula C15H17BrN4O and a molecular weight of 349.23 g/mol. Its IUPAC name is [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID125139715
Molecular FormulaC15H17BrN4O
Molecular Weight349.23 g/mol
Exact Mass348.06
IUPAC Name[(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCC[C@H](Nc2cccc(Br)c2)C1
InChIInChI=1S/C15H17BrN4O/c16-11-3-1-4-12(9-11)18-13-5-2-8-20(10-13)15(21)14-6-7-17-19-14/h1,3-4,6-7,9,13,18H,2,5,8,10H2,(H,17,19)/t13-/m0/s1
InChIKeySQCYLZPRHMAHFE-ZDUSSCGKSA-N
XLogP2.89
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(methylamino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 63080160
[3-(3-bromoanilino)piperidin-1-yl]-(2-methylindazol-3-yl)methanone
CID 139005846
4-[[3-(3-bromoanilino)piperidine-1-carbonyl]amino]butanoic acid
CID 122022578
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
[3-(1H-indazol-5-ylamino)piperidin-1-yl]-pyridin-2-ylmethanone
CID 117073836
(3-bromophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 94475878
N-cyclohexyl-4-(1H-pyrazole-5-carbonyl)piperazine-1-carboxamide
CID 138993599
[(3S)-3-hydroxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 79029409
[3-[3-(3-fluorophenyl)pyrazin-2-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110255118
[3-(3-fluoroanilino)piperidin-1-yl]-(4H-thieno[3,2-b]pyrrol-5-yl)methanone
CID 56915294
[3-[6-(2-fluorophenyl)-2-pyridinyl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 110249747
[(3S)-3-anilinopiperidin-1-yl]-(2,4,5-trimethylphenyl)methanone
CID 95713283

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 125139715) is [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCC[C@H](Nc2cccc(Br)c2)C1.
What is the InChIKey of [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is SQCYLZPRHMAHFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H17BrN4O/c16-11-3-1-4-12(9-11)18-13-5-2-8-20(10-13)15(21)14-6-7-17-19-14/h1,3-4,6-7,9,13,18H,2,5,8,10H2,(H,17,19)/t13-/m0/s1.
What are the key properties of [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone?
[(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 349.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-bromoanilino)piperidin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 125139715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).