methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate

C12H18N4O3 — CID 70721386

IUPACmethyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate
SMILESCOC(=O)NCc1cc2n(n1)CCCN(C(C)=O)C2
InChIInChI=1S/C12H18N4O3/c1-9(17)15-4-3-5-16-11(8-15)6-10(14-16)7-13-12(18)19-2/h6H,3-5,7-8H2,1-2H3,(H,13,18)
InChIKeyCOACDSFQGCOWNA-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.49
Rot. Bonds2

About methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate

methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate (PubChem CID 70721386) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate
PubChem CID70721386
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Namemethyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate
SMILESCOC(=O)NCc1cc2n(n1)CCCN(C(C)=O)C2
InChIInChI=1S/C12H18N4O3/c1-9(17)15-4-3-5-16-11(8-15)6-10(14-16)7-13-12(18)19-2/h6H,3-5,7-8H2,1-2H3,(H,13,18)
InChIKeyCOACDSFQGCOWNA-UHFFFAOYSA-N
XLogP0.49
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate?
The IUPAC name of methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate (CID 70721386) is methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate.
What is the SMILES notation for methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate?
The canonical SMILES for methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate is COC(=O)NCc1cc2n(n1)CCCN(C(C)=O)C2.
What is the InChIKey of methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate?
The InChIKey is COACDSFQGCOWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-9(17)15-4-3-5-16-11(8-15)6-10(14-16)7-13-12(18)19-2/h6H,3-5,7-8H2,1-2H3,(H,13,18).
What are the key properties of methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate?
methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate has a molecular weight of 266.30 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(5-acetyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]carbamate is sourced from PubChem (CID 70721386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).