methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate

C12H17N3O4 — CID 167451213

IUPACmethyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCCCO2)cc1NC(C)=O
InChIInChI=1S/C12H17N3O4/c1-8(16)13-9-7-15(10-5-3-4-6-19-10)14-11(9)12(17)18-2/h7,10H,3-6H2,1-2H3,(H,13,16)
InChIKeyODDNPGIZALFTFB-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.33
Rot. Bonds3

About methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate

methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate (PubChem CID 167451213) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
PubChem CID167451213
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Namemethyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(C2CCCCO2)cc1NC(C)=O
InChIInChI=1S/C12H17N3O4/c1-8(16)13-9-7-15(10-5-3-4-6-19-10)14-11(9)12(17)18-2/h7,10H,3-6H2,1-2H3,(H,13,16)
InChIKeyODDNPGIZALFTFB-UHFFFAOYSA-N
XLogP1.33
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(oxan-2-yl)-4-(pyridine-3-carbonylamino)pyrazole-3-carboxylate
CID 154998706
N-(2-cyanoethyl)-4-[(4-methoxybenzoyl)amino]-1-(oxan-2-yl)pyrazole-3-carboxamide
CID 68988425
ethyl 1-(oxan-2-yl)-4-(trifluoromethyl)pyrazole-3-carboxylate
CID 156901509
3-methyl-1-[(2S)-oxan-2-yl]pyrazole-4-carboxylic acid
CID 129390500
N-[4-(3-methylphenyl)-1-(oxan-2-yl)pyrazol-3-yl]acetamide
CID 68667821
N-[5-methyl-1-(oxan-2-yl)pyrazol-3-yl]acetamide
CID 68666867
methyl (E)-3-[1-(oxan-2-yl)pyrazol-4-yl]prop-2-enoate
CID 139469066
methyl 4-[(3-bromobenzoyl)amino]-1-(oxan-4-yl)pyrazole-3-carboxylate
CID 122445380
1-[5-bromo-2-(oxan-2-yl)pyrazolo[3,4-b]pyridin-6-yl]ethanone
CID 174334366
N-(2-cyanoethyl)-1-(oxan-2-yl)-4-[[4-(trifluoromethyl)benzoyl]amino]pyrazole-3-carboxamide
CID 68985132
N-[1-(oxan-2-yl)-3-(2-pyridin-2-ylsulfanylethylcarbamoyl)pyrazol-4-yl]pyridine-2-carboxamide
CID 68986941
4-[(4-methylpiperazin-1-yl)methyl]-1-(oxan-2-yl)pyrazole-3-carboxylic acid
CID 154998873

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate?
The IUPAC name of methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate (CID 167451213) is methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate is COC(=O)c1nn(C2CCCCO2)cc1NC(C)=O.
What is the InChIKey of methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate?
The InChIKey is ODDNPGIZALFTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-8(16)13-9-7-15(10-5-3-4-6-19-10)14-11(9)12(17)18-2/h7,10H,3-6H2,1-2H3,(H,13,16).
What are the key properties of methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate?
methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetamido-1-(oxan-2-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 167451213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).