ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate

C20H27N3O2 — CID 57038404

IUPACethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(N3CCCC3)CCCCC12
InChIInChI=1S/C20H27N3O2/c1-2-25-19(24)18-17-12-6-7-13-20(17,22-14-8-9-15-22)23(21-18)16-10-4-3-5-11-16/h3-5,10-11,17H,2,6-9,12-15H2,1H3
InChIKeyBECSBTXYDMSLHF-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.41
Rot. Bonds4

About ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate

ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate (PubChem CID 57038404) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
PubChem CID57038404
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Nameethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C2(N3CCCC3)CCCCC12
InChIInChI=1S/C20H27N3O2/c1-2-25-19(24)18-17-12-6-7-13-20(17,22-14-8-9-15-22)23(21-18)16-10-4-3-5-11-16/h3-5,10-11,17H,2,6-9,12-15H2,1H3
InChIKeyBECSBTXYDMSLHF-UHFFFAOYSA-N
XLogP3.41
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
The IUPAC name of ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate (CID 57038404) is ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
The canonical SMILES for ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C2(N3CCCC3)CCCCC12.
What is the InChIKey of ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
The InChIKey is BECSBTXYDMSLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-2-25-19(24)18-17-12-6-7-13-20(17,22-14-8-9-15-22)23(21-18)16-10-4-3-5-11-16/h3-5,10-11,17H,2,6-9,12-15H2,1H3.
What are the key properties of ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate has a molecular weight of 341.45 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate is sourced from PubChem (CID 57038404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).