[2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate

C23H23BrN4O3 — CID 153406348

IUPAC[2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCC(Nc2ccccc2Br)CC1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C23H23BrN4O3/c24-18-8-4-5-9-19(18)25-17-10-12-28(13-11-17)22(29)15-31-23(30)21-14-20(26-27-21)16-6-2-1-3-7-16/h1-9,14,17,25H,10-13,15H2,(H,26,27)
InChIKeyFRWBCMCMDCWTAE-UHFFFAOYSA-N
MW483.37 g/mol
LogP4.10
Rot. Bonds6

About [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate

[2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 153406348) has the molecular formula C23H23BrN4O3 and a molecular weight of 483.37 g/mol. Its IUPAC name is [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
PubChem CID153406348
Molecular FormulaC23H23BrN4O3
Molecular Weight483.37 g/mol
Exact Mass482.10
IUPAC Name[2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
SMILESO=C(OCC(=O)N1CCC(Nc2ccccc2Br)CC1)c1cc(-c2ccccc2)n[nH]1
InChIInChI=1S/C23H23BrN4O3/c24-18-8-4-5-9-19(18)25-17-10-12-28(13-11-17)22(29)15-31-23(30)21-14-20(26-27-21)16-6-2-1-3-7-16/h1-9,14,17,25H,10-13,15H2,(H,26,27)
InChIKeyFRWBCMCMDCWTAE-UHFFFAOYSA-N
XLogP4.10
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818738
N-[2-[4-[2-fluoro-4-(trifluoromethyl)anilino]piperidin-1-yl]-2-oxoethyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 142705665
(2-bromophenyl)-[4-(3-phenyl-1H-pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 20910987
(1-formylpiperidin-4-yl) 3-phenyl-1H-pyrazole-5-carboxylate
CID 86784205
[2-[(2R)-2-(2-fluorophenyl)-1,3-thiazolidin-3-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 9477480
methyl 3-phenyl-1H-pyrazole-5-carboxylate
CID 644585
[3-(3-methoxypyrazin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90636845
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 3-(4-bromophenyl)-1H-pyrazole-5-carboxylate
CID 46818683
(3-phenyl-1H-pyrazol-5-yl)-(4-pyridin-2-yloxypiperidin-1-yl)methanone
CID 71798583
[3-(6-methoxypyridazin-3-yl)oxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 90639018
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 79031682
[2-(azepan-1-yl)-2-oxoethyl] 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 71942758

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate (CID 153406348) is [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate is O=C(OCC(=O)N1CCC(Nc2ccccc2Br)CC1)c1cc(-c2ccccc2)n[nH]1.
What is the InChIKey of [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is FRWBCMCMDCWTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O3/c24-18-8-4-5-9-19(18)25-17-10-12-28(13-11-17)22(29)15-31-23(30)21-14-20(26-27-21)16-6-2-1-3-7-16/h1-9,14,17,25H,10-13,15H2,(H,26,27).
What are the key properties of [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate?
[2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 483.37 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2-bromoanilino)piperidin-1-yl]-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 153406348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).