methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

C17H17FN4O4 — CID 50975901

IUPACmethyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)C(=O)Nc1ccc(F)cc1)C2
InChIInChI=1S/C17H17FN4O4/c1-26-17(25)14-9-13-10-21(7-2-8-22(13)20-14)16(24)15(23)19-12-5-3-11(18)4-6-12/h3-6,9H,2,7-8,10H2,1H3,(H,19,23)
InChIKeyIPSLVOTVCZZXRU-UHFFFAOYSA-N
MW360.35 g/mol
LogP1.18
Rot. Bonds2

About methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate

methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (PubChem CID 50975901) has the molecular formula C17H17FN4O4 and a molecular weight of 360.35 g/mol. Its IUPAC name is methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
PubChem CID50975901
Molecular FormulaC17H17FN4O4
Molecular Weight360.35 g/mol
Exact Mass360.12
IUPAC Namemethyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
SMILESCOC(=O)c1cc2n(n1)CCCN(C(=O)C(=O)Nc1ccc(F)cc1)C2
InChIInChI=1S/C17H17FN4O4/c1-26-17(25)14-9-13-10-21(7-2-8-22(13)20-14)16(24)15(23)19-12-5-3-11(18)4-6-12/h3-6,9H,2,7-8,10H2,1H3,(H,19,23)
InChIKeyIPSLVOTVCZZXRU-UHFFFAOYSA-N
XLogP1.18
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.35
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The IUPAC name of methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate (CID 50975901) is methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The canonical SMILES for methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is COC(=O)c1cc2n(n1)CCCN(C(=O)C(=O)Nc1ccc(F)cc1)C2.
What is the InChIKey of methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
The InChIKey is IPSLVOTVCZZXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4O4/c1-26-17(25)14-9-13-10-21(7-2-8-22(13)20-14)16(24)15(23)19-12-5-3-11(18)4-6-12/h3-6,9H,2,7-8,10H2,1H3,(H,19,23).
What are the key properties of methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate?
methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate has a molecular weight of 360.35 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-fluoroanilino)-2-oxoacetyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate is sourced from PubChem (CID 50975901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).