4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide

C11H16BrN3O2 — CID 138008830

IUPAC4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N[C@@H]2CCCOC2)n1
InChIInChI=1S/C11H16BrN3O2/c1-2-15-6-9(12)10(14-15)11(16)13-8-4-3-5-17-7-8/h6,8H,2-5,7H2,1H3,(H,13,16)/t8-/m1/s1
InChIKeyXDTKSRRHWDZKHB-MRVPVSSYSA-N
MW302.17 g/mol
LogP1.57
Rot. Bonds3

About 4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide (PubChem CID 138008830) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide
PubChem CID138008830
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N[C@@H]2CCCOC2)n1
InChIInChI=1S/C11H16BrN3O2/c1-2-15-6-9(12)10(14-15)11(16)13-8-4-3-5-17-7-8/h6,8H,2-5,7H2,1H3,(H,13,16)/t8-/m1/s1
InChIKeyXDTKSRRHWDZKHB-MRVPVSSYSA-N
XLogP1.57
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-1-ethylpyrazole-3-carboxamide
CID 45147682
4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390227
N-(1-adamantyl)-4-bromo-1-ethylpyrazole-3-carboxamide
CID 19267269
2-bromo-6-fluoro-N-[(3S)-oxan-3-yl]benzamide
CID 97221363
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide
CID 98224369
2-chloro-N-(oxan-3-yl)furan-3-carboxamide
CID 130173637
4-bromo-3-chloro-N-(oxan-3-yl)benzamide
CID 81004514
4-amino-N-(1,1-dioxothian-4-yl)-1-ethylpyrazole-3-carboxamide
CID 65358133
1-(3-bromophenyl)-N-(oxan-3-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 56559244
2-amino-N-(oxan-3-yl)butanamide
CID 63361393
2-[2-[[3-(cyclohexylcarbamoyl)-1-ethylpyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485722
3-hydroxy-2-methyl-N-(oxan-3-yl)benzamide
CID 82829580

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide (CID 138008830) is 4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)N[C@@H]2CCCOC2)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide?
The InChIKey is XDTKSRRHWDZKHB-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-2-15-6-9(12)10(14-15)11(16)13-8-4-3-5-17-7-8/h6,8H,2-5,7H2,1H3,(H,13,16)/t8-/m1/s1.
What are the key properties of 4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide has a molecular weight of 302.17 g/mol, XLogP of 1.57, 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-[(3R)-oxan-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 138008830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).