ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate

C12H18N4O3 — CID 107345051

IUPACethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCNC2=O)cc1N
InChIInChI=1S/C12H18N4O3/c1-2-19-12(18)10-8(13)7-16(15-10)9-5-3-4-6-14-11(9)17/h7,9H,2-6,13H2,1H3,(H,14,17)
InChIKeyVNXAHARMSHDSKS-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.48
Rot. Bonds3

About ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate

ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate (PubChem CID 107345051) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate
PubChem CID107345051
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nameethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(C2CCCCNC2=O)cc1N
InChIInChI=1S/C12H18N4O3/c1-2-19-12(18)10-8(13)7-16(15-10)9-5-3-4-6-14-11(9)17/h7,9H,2-6,13H2,1H3,(H,14,17)
InChIKeyVNXAHARMSHDSKS-UHFFFAOYSA-N
XLogP0.48
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 5-amino-2-ethyl-1-(2-oxopiperidin-3-yl)imidazole-4-carboxylate
CID 62093443
ethyl 4-amino-1-(2,2,5,5-tetramethyloxolan-3-yl)pyrazole-3-carboxylate
CID 107344940
methyl 4-amino-1-cyclohexylpyrazole-3-carboxylate
CID 107344569
ethyl 4-amino-1-[2-(diethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344903
3-(3-amino-1,2,4-triazol-1-yl)piperidin-2-one
CID 165473824
ethyl 5-[(2-oxoazepan-3-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 19369271
ethyl 4-amino-1-(2-hydroxyethyl)pyrazole-3-carboxylate
CID 107344782
ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
CID 7004152
ethyl 3-amino-1-cyclopentylpyrazole-4-carboxylate
CID 23113343
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
ethyl 4-amino-1-pentylpyrazole-3-carboxylate
CID 107344874
3-(4-bromo-3-nitropyrazol-1-yl)azepan-2-one
CID 61192383

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate (CID 107345051) is ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate is CCOC(=O)c1nn(C2CCCCNC2=O)cc1N.
What is the InChIKey of ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate?
The InChIKey is VNXAHARMSHDSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-19-12(18)10-8(13)7-16(15-10)9-5-3-4-6-14-11(9)17/h7,9H,2-6,13H2,1H3,(H,14,17).
What are the key properties of ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate?
ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-1-(2-oxoazepan-3-yl)pyrazole-3-carboxylate is sourced from PubChem (CID 107345051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).