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

C13H20ClN3O3 — CID 170523934

IUPACtert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2nc(CO)c(Cl)c2C1
InChIInChI=1S/C13H20ClN3O3/c1-13(2,3)20-12(19)16-5-4-6-17-10(7-16)11(14)9(8-18)15-17/h18H,4-8H2,1-3H3
InChIKeyPWJSXMWUQJCMGU-UHFFFAOYSA-N
MW301.77 g/mol
LogP2.17
Rot. Bonds1

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

tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 170523934) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID170523934
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Nametert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCn2nc(CO)c(Cl)c2C1
InChIInChI=1S/C13H20ClN3O3/c1-13(2,3)20-12(19)16-5-4-6-17-10(7-16)11(14)9(8-18)15-17/h18H,4-8H2,1-3H3
InChIKeyPWJSXMWUQJCMGU-UHFFFAOYSA-N
XLogP2.17
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

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-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622351
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
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-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622146
tert-butyl 3-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 165367461
tert-butyl 3-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622419
tert-butyl 3-chloro-2-(methylsulfonyloxymethyl)-4,5,7,8-tetrahydropyrazolo[1,5-d][1,4]diazepine-6-carboxylate
CID 169145544
tert-butyl 2-[bis(trideuteriomethyl)carbamoyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852994
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
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 2-methylsulfanyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 169145324

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 170523934) is tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCn2nc(CO)c(Cl)c2C1.
What is the InChIKey of tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is PWJSXMWUQJCMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c1-13(2,3)20-12(19)16-5-4-6-17-10(7-16)11(14)9(8-18)15-17/h18H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 301.77 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 170523934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).