ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate

C13H17N3O3 — CID 166255778

IUPACethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCN(C(=O)c3cn[nH]c3)C[C@@H]21
InChIInChI=1S/C13H17N3O3/c1-2-19-13(18)11-9-3-4-16(7-10(9)11)12(17)8-5-14-15-6-8/h5-6,9-11H,2-4,7H2,1H3,(H,14,15)/t9-,10+,11-/m1/s1
InChIKeyZRSBDHHREVOETM-OUAUKWLOSA-N
MW263.30 g/mol
LogP0.68
Rot. Bonds3

About ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate

ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate (PubChem CID 166255778) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate.

Molecular Properties

Compound Nameethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate
PubChem CID166255778
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nameethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]2CCN(C(=O)c3cn[nH]c3)C[C@@H]21
InChIInChI=1S/C13H17N3O3/c1-2-19-13(18)11-9-3-4-16(7-10(9)11)12(17)8-5-14-15-6-8/h5-6,9-11H,2-4,7H2,1H3,(H,14,15)/t9-,10+,11-/m1/s1
InChIKeyZRSBDHHREVOETM-OUAUKWLOSA-N
XLogP0.68
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate with MolForge

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63595151
[4-(ethylamino)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 60818050
(3-phenylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 62069692
[3-(2-bromoethyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 114801677
[4-(hydroxymethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 43582926
[(3R)-3-(2,6-difluorophenyl)pyrrolidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 124617132
[4-(methylaminomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63250783
3-O-benzyl 7-O-ethyl 3-azabicyclo[4.1.0]heptane-3,7-dicarboxylate
CID 57155187
1H-pyrazol-4-yl-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 54877453
[2-(chloromethyl)morpholin-4-yl]-(1H-pyrazol-4-yl)methanone
CID 81210941
[3-(bromomethyl)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 80660595
[3-(dimethylamino)piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 63616448

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate?
The IUPAC name of ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate (CID 166255778) is ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate.
What is the SMILES notation for ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate?
The canonical SMILES for ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate is CCOC(=O)[C@@H]1[C@@H]2CCN(C(=O)c3cn[nH]c3)C[C@@H]21.
What is the InChIKey of ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate?
The InChIKey is ZRSBDHHREVOETM-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-19-13(18)11-9-3-4-16(7-10(9)11)12(17)8-5-14-15-6-8/h5-6,9-11H,2-4,7H2,1H3,(H,14,15)/t9-,10+,11-/m1/s1.
What are the key properties of ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate?
ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate has a molecular weight of 263.30 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,6R,7R)-3-(1H-pyrazole-4-carbonyl)-3-azabicyclo[4.1.0]heptane-7-carboxylate is sourced from PubChem (CID 166255778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).