4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide

C12H17BrN4O2 — CID 164630792

IUPAC4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)N[C@H]1CCC(=O)N(C)C1
InChIInChI=1S/C12H17BrN4O2/c1-3-17-11(9(13)6-14-17)12(19)15-8-4-5-10(18)16(2)7-8/h6,8H,3-5,7H2,1-2H3,(H,15,19)/t8-/m0/s1
InChIKeyFDEDWSBFLLLNRL-QMMMGPOBSA-N
MW329.20 g/mol
LogP1.02
Rot. Bonds3

About 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide

4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide (PubChem CID 164630792) has the molecular formula C12H17BrN4O2 and a molecular weight of 329.20 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide
PubChem CID164630792
Molecular FormulaC12H17BrN4O2
Molecular Weight329.20 g/mol
Exact Mass328.05
IUPAC Name4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide
SMILESCCn1ncc(Br)c1C(=O)N[C@H]1CCC(=O)N(C)C1
InChIInChI=1S/C12H17BrN4O2/c1-3-17-11(9(13)6-14-17)12(19)15-8-4-5-10(18)16(2)7-8/h6,8H,3-5,7H2,1-2H3,(H,15,19)/t8-/m0/s1
InChIKeyFDEDWSBFLLLNRL-QMMMGPOBSA-N
XLogP1.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-5-carboxamide
CID 750357
1-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]azepane
CID 903069
4-bromo-N-cycloheptyl-1-methylpyrazole-3-carboxamide
CID 903382
4-bromo-N-cyclooctyl-1-ethyl-1H-pyrazole-5-carboxamide
CID 831883
4-bromo-N-cyclooctyl-1-methyl-1H-pyrazole-5-carboxamide
CID 844722
4-bromo-N-cycloheptyl-1-methyl-1H-pyrazole-5-carboxamide
CID 903183
4-bromo-N-cyclopentyl-1-methyl-1H-pyrazole-5-carboxamide
CID 903308
1-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]azepane
CID 1219586
(4-Bromo-2-methylpyrazol-3-yl)-pyrrolidin-1-ylmethanone
CID 1219595
4-bromo-N-cyclohexyl-1-methyl-1H-pyrazole-3-carboxamide
CID 661401
4-[(4-bromo-1-methyl-1H-pyrazol-5-yl)carbonyl]morpholine
CID 1219641
(4-Bromo-2-methylpyrazol-3-yl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 4391269

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide (CID 164630792) is 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide is CCn1ncc(Br)c1C(=O)N[C@H]1CCC(=O)N(C)C1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide?
The InChIKey is FDEDWSBFLLLNRL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17BrN4O2/c1-3-17-11(9(13)6-14-17)12(19)15-8-4-5-10(18)16(2)7-8/h6,8H,3-5,7H2,1-2H3,(H,15,19)/t8-/m0/s1.
What are the key properties of 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide?
4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide has a molecular weight of 329.20 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 164630792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).