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

C20H26FN3O2 — CID 57268331

IUPACethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(F)cc2)C2(N3CCCC3)CCCCC12
InChIInChI=1S/C20H26FN3O2/c1-2-26-19(25)18-17-7-3-4-12-20(17,23-13-5-6-14-23)24(22-18)16-10-8-15(21)9-11-16/h8-11,17H,2-7,12-14H2,1H3
InChIKeyYSDUQVQTBNGDFD-UHFFFAOYSA-N
MW359.44 g/mol
LogP3.55
Rot. Bonds4

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

ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate (PubChem CID 57268331) has the molecular formula C20H26FN3O2 and a molecular weight of 359.44 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
PubChem CID57268331
Molecular FormulaC20H26FN3O2
Molecular Weight359.44 g/mol
Exact Mass359.20
IUPAC Nameethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
SMILESCCOC(=O)C1=NN(c2ccc(F)cc2)C2(N3CCCC3)CCCCC12
InChIInChI=1S/C20H26FN3O2/c1-2-26-19(25)18-17-7-3-4-12-20(17,23-13-5-6-14-23)24(22-18)16-10-8-15(21)9-11-16/h8-11,17H,2-7,12-14H2,1H3
InChIKeyYSDUQVQTBNGDFD-UHFFFAOYSA-N
XLogP3.55
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-phenyl-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate
CID 57038404
ethyl 1-(4-methoxyphenyl)-7a-morpholin-4-yl-7-oxo-3a,4,5,6-tetrahydropyrazolo[3,4-c]pyridine-3-carboxylate
CID 20816146
ethyl 5-amino-3-cyclopentyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 22309747
ethyl 4-(4-chlorobenzoyl)-2,3-bis(4-fluorophenyl)-3,4-dihydropyrazole-5-carboxylate
CID 134114415
ethyl (6S,10S)-5-(4-chlorophenyl)-12-methyl-11-oxo-2,4,5,12-tetrazatetracyclo[11.4.0.02,6.06,10]heptadeca-1(17),3,13,15-tetraene-3-carboxylate
CID 162809614
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 5-fluoro-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 53429376
ethyl 2-amino-5-(4,4-dimethylazepan-1-yl)benzoate
CID 65286422
ethyl 5-cyclopropyl-1-(4-fluorophenyl)pyrazole-4-carboxylate
CID 63234939
diethyl 1-(4-fluorophenyl)-3,4-dihydroxypyrrole-2,5-dicarboxylate
CID 71598928
ethyl (1S,4aR,8aR)-1-(4-fluorophenyl)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carboxylate
CID 7177214
ethyl 1-acetyl-5-(4-fluorophenyl)-4,6-dioxo-3a,6a-dihydropyrrolo[3,4-c]pyrazole-3-carboxylate
CID 3391141

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate (CID 57268331) is ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate is CCOC(=O)C1=NN(c2ccc(F)cc2)C2(N3CCCC3)CCCCC12.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
The InChIKey is YSDUQVQTBNGDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2/c1-2-26-19(25)18-17-7-3-4-12-20(17,23-13-5-6-14-23)24(22-18)16-10-8-15(21)9-11-16/h8-11,17H,2-7,12-14H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate has a molecular weight of 359.44 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-7a-pyrrolidin-1-yl-4,5,6,7-tetrahydro-3aH-indazole-3-carboxylate is sourced from PubChem (CID 57268331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).