(2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate

C12H18N4O3 — CID 66123455

IUPAC(2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OC2CCCCNC2=O)c1N
InChIInChI=1S/C12H18N4O3/c1-7-9(13)10(16(2)15-7)12(18)19-8-5-3-4-6-14-11(8)17/h8H,3-6,13H2,1-2H3,(H,14,17)
InChIKeyIUNJNRNRNAWBEV-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.14
Rot. Bonds2

About (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate

(2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 66123455) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Name(2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate
PubChem CID66123455
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate
SMILESCc1nn(C)c(C(=O)OC2CCCCNC2=O)c1N
InChIInChI=1S/C12H18N4O3/c1-7-9(13)10(16(2)15-7)12(18)19-8-5-3-4-6-14-11(8)17/h8H,3-6,13H2,1-2H3,(H,14,17)
InChIKeyIUNJNRNRNAWBEV-UHFFFAOYSA-N
XLogP0.14
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethylcyclohexyl) 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124416
(2-oxoazepan-3-yl) carbamate
CID 175088958
oxolan-3-yl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124028
(2-oxoazepan-3-yl) 5-aminopyridine-2-carboxylate
CID 81317387
2-(2-oxoimidazolidin-1-yl)ethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66125006
(2-oxoazepan-3-yl) 2-amino-3-chlorobenzoate
CID 115280405
cyclopentyl 4-amino-3-ethyl-1-methylpyrazole-5-carboxylate
CID 66117193
(2-oxoazepan-3-yl) 5-amino-2-(dimethylamino)benzoate
CID 61323521
2-pyrrolidin-1-ylethyl 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 114015226
4-amino-N-cyclohexyl-N-ethyl-1,3-dimethylpyrazole-5-carboxamide
CID 66119870
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-amino-1,3-dimethylpyrazol-5-yl)methanone
CID 82746672
cycloheptyl 4-amino-1-ethyl-3-methylpyrazole-5-carboxylate
CID 66124109

Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate (CID 66123455) is (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate is Cc1nn(C)c(C(=O)OC2CCCCNC2=O)c1N.
What is the InChIKey of (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is IUNJNRNRNAWBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-7-9(13)10(16(2)15-7)12(18)19-8-5-3-4-6-14-11(8)17/h8H,3-6,13H2,1-2H3,(H,14,17).
What are the key properties of (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate?
(2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.14, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-3-yl) 4-amino-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 66123455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).