ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C25H37N3O3 — CID 68974385

IUPACethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2nn(C3CCCCC3)c3c2CCCCC3)CC2CCC1C2
InChIInChI=1S/C25H37N3O3/c1-2-31-24(30)25(16-17-13-14-18(25)15-17)26-23(29)22-20-11-7-4-8-12-21(20)28(27-22)19-9-5-3-6-10-19/h17-19H,2-16H2,1H3,(H,26,29)
InChIKeyGOHPBIQXHOBXIY-UHFFFAOYSA-N
MW427.59 g/mol
LogP4.51
Rot. Bonds5

About ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 68974385) has the molecular formula C25H37N3O3 and a molecular weight of 427.59 g/mol. Its IUPAC name is ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID68974385
Molecular FormulaC25H37N3O3
Molecular Weight427.59 g/mol
Exact Mass427.28
IUPAC Nameethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCOC(=O)C1(NC(=O)c2nn(C3CCCCC3)c3c2CCCCC3)CC2CCC1C2
InChIInChI=1S/C25H37N3O3/c1-2-31-24(30)25(16-17-13-14-18(25)15-17)26-23(29)22-20-11-7-4-8-12-21(20)28(27-22)19-9-5-3-6-10-19/h17-19H,2-16H2,1H3,(H,26,29)
InChIKeyGOHPBIQXHOBXIY-UHFFFAOYSA-N
XLogP4.51
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 68974385) is ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is CCOC(=O)C1(NC(=O)c2nn(C3CCCCC3)c3c2CCCCC3)CC2CCC1C2.
What is the InChIKey of ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GOHPBIQXHOBXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3/c1-2-31-24(30)25(16-17-13-14-18(25)15-17)26-23(29)22-20-11-7-4-8-12-21(20)28(27-22)19-9-5-3-6-10-19/h17-19H,2-16H2,1H3,(H,26,29).
What are the key properties of ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 427.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-cyclohexyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 68974385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).