4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide

C12H18BrN3O2 — CID 51390227

IUPAC4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N[C@@H](C)[C@@H]2CCCO2)n1
InChIInChI=1S/C12H18BrN3O2/c1-3-16-7-9(13)11(15-16)12(17)14-8(2)10-5-4-6-18-10/h7-8,10H,3-6H2,1-2H3,(H,14,17)/t8-,10-/m0/s1
InChIKeyMJLIPICISIKLCW-WPRPVWTQSA-N
MW316.20 g/mol
LogP1.96
Rot. Bonds4

About 4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide

4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide (PubChem CID 51390227) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
PubChem CID51390227
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
SMILESCCn1cc(Br)c(C(=O)N[C@@H](C)[C@@H]2CCCO2)n1
InChIInChI=1S/C12H18BrN3O2/c1-3-16-7-9(13)11(15-16)12(17)14-8(2)10-5-4-6-18-10/h7-8,10H,3-6H2,1-2H3,(H,14,17)/t8-,10-/m0/s1
InChIKeyMJLIPICISIKLCW-WPRPVWTQSA-N
XLogP1.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390415
2-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390417
N-[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-bromo-1-ethylpyrazole-3-carboxamide
CID 98224369
1,3-dimethyl-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-4-carboxamide
CID 51390176
4-bromo-1-ethyl-N-[(3R)-oxan-3-yl]pyrazole-3-carboxamide
CID 138008830
1-methyl-4-nitro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide
CID 51390109
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018
5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-2-phenyltriazole-4-carboxamide
CID 35243595
2-(4-aminopyrazol-1-yl)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 43533738
2,3,4,5,6-pentafluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 6466404
4-amino-N-(1-cyclohexylethyl)-1-ethylpyrazole-3-carboxamide
CID 65358266
5-amino-2-bromo-4-fluoro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 62816463

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide?
The IUPAC name of 4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide (CID 51390227) is 4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide is CCn1cc(Br)c(C(=O)N[C@@H](C)[C@@H]2CCCO2)n1.
What is the InChIKey of 4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide?
The InChIKey is MJLIPICISIKLCW-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-16-7-9(13)11(15-16)12(17)14-8(2)10-5-4-6-18-10/h7-8,10H,3-6H2,1-2H3,(H,14,17)/t8-,10-/m0/s1.
What are the key properties of 4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide?
4-bromo-1-ethyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide has a molecular weight of 316.20 g/mol, XLogP of 1.96, 4 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-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 51390227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).