methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate

C19H21F2N3O3 — CID 23723370

IUPACmethyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C19H21F2N3O3/c1-27-19(26)7-3-6-18(25)23-15-4-2-5-16-13(15)11-22-24(16)17-9-8-12(20)10-14(17)21/h8-11,15H,2-7H2,1H3,(H,23,25)
InChIKeyZLQSSKLNUBNSDW-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.99
Rot. Bonds6

About methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate

methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate (PubChem CID 23723370) has the molecular formula C19H21F2N3O3 and a molecular weight of 377.39 g/mol. Its IUPAC name is methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate
PubChem CID23723370
Molecular FormulaC19H21F2N3O3
Molecular Weight377.39 g/mol
Exact Mass377.16
IUPAC Namemethyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C19H21F2N3O3/c1-27-19(26)7-3-6-18(25)23-15-4-2-5-16-13(15)11-22-24(16)17-9-8-12(20)10-14(17)21/h8-11,15H,2-7H2,1H3,(H,23,25)
InChIKeyZLQSSKLNUBNSDW-UHFFFAOYSA-N
XLogP2.99
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate?
The IUPAC name of methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate (CID 23723370) is methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate.
What is the SMILES notation for methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate?
The canonical SMILES for methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate is COC(=O)CCCC(=O)NC1CCCc2c1cnn2-c1ccc(F)cc1F.
What is the InChIKey of methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate?
The InChIKey is ZLQSSKLNUBNSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N3O3/c1-27-19(26)7-3-6-18(25)23-15-4-2-5-16-13(15)11-22-24(16)17-9-8-12(20)10-14(17)21/h8-11,15H,2-7H2,1H3,(H,23,25).
What are the key properties of methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate?
methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate has a molecular weight of 377.39 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(2,4-difluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 23723370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).