tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

C16H25ClN4O3 — CID 176852873

IUPACtert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC1CCn2nc(C(=O)N(C)C)c(Cl)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25ClN4O3/c1-10-7-8-21-11(9-20(10)15(23)24-16(2,3)4)12(17)13(18-21)14(22)19(5)6/h10H,7-9H2,1-6H3
InChIKeyLBLQHKRSDCLAPS-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.77
Rot. Bonds1

About tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate

tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 176852873) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID176852873
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Nametert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC1CCn2nc(C(=O)N(C)C)c(Cl)c2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25ClN4O3/c1-10-7-8-21-11(9-20(10)15(23)24-16(2,3)4)12(17)13(18-21)14(22)19(5)6/h10H,7-9H2,1-6H3
InChIKeyLBLQHKRSDCLAPS-UHFFFAOYSA-N
XLogP2.77
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 176852873) is tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC1CCn2nc(C(=O)N(C)C)c(Cl)c2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is LBLQHKRSDCLAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O3/c1-10-7-8-21-11(9-20(10)15(23)24-16(2,3)4)12(17)13(18-21)14(22)19(5)6/h10H,7-9H2,1-6H3.
What are the key properties of tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 176852873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).