5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate

C16H25N3O4 — CID 170622132

IUPAC5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCc1c(C(=O)OC)nn2c1CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C16H25N3O4/c1-6-11-12-10-18(15(21)23-16(2,3)4)8-7-9-19(12)17-13(11)14(20)22-5/h6-10H2,1-5H3
InChIKeyFDICFKYFTOKHAD-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.37
Rot. Bonds2

About 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate

5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (PubChem CID 170622132) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
PubChem CID170622132
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
SMILESCCc1c(C(=O)OC)nn2c1CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C16H25N3O4/c1-6-11-12-10-18(15(21)23-16(2,3)4)8-7-9-19(12)17-13(11)14(20)22-5/h6-10H2,1-5H3
InChIKeyFDICFKYFTOKHAD-UHFFFAOYSA-N
XLogP2.37
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-O-tert-butyl 2-O-methyl 3-iodo-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 169126195
tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170523934
tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622351
tert-butyl 3-chloro-2-[methoxy(methyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170352612
tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622146
tert-butyl 2-[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]-3-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622436
tert-butyl 3-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 165367461
5-O-tert-butyl 2-O-ethyl 4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate
CID 124518597
tert-butyl 3-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622419
tert-butyl 3-ethyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 169193876
3-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
CID 112547163
tert-butyl 3-(5-amino-1-ethyl-3-methoxycarbonylpyrazol-4-yl)piperidine-1-carboxylate
CID 165475381

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate (CID 170622132) is 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is CCc1c(C(=O)OC)nn2c1CN(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
The InChIKey is FDICFKYFTOKHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-6-11-12-10-18(15(21)23-16(2,3)4)8-7-9-19(12)17-13(11)14(20)22-5/h6-10H2,1-5H3.
What are the key properties of 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate?
5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate has a molecular weight of 323.39 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 2-O-methyl 3-ethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2,5-dicarboxylate is sourced from PubChem (CID 170622132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).