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

C16H25ClN4O3 — CID 170622351

IUPACtert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)NC(=O)c1nn2c(c1Cl)CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C16H25ClN4O3/c1-10(2)18-14(22)13-12(17)11-9-20(7-6-8-21(11)19-13)15(23)24-16(3,4)5/h10H,6-9H2,1-5H3,(H,18,22)
InChIKeyMPXWFTVQQVKJDO-UHFFFAOYSA-N
MW356.85 g/mol
LogP2.82
Rot. Bonds2

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

tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (PubChem CID 170622351) has the molecular formula C16H25ClN4O3 and a molecular weight of 356.85 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
PubChem CID170622351
Molecular FormulaC16H25ClN4O3
Molecular Weight356.85 g/mol
Exact Mass356.16
IUPAC Nametert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
SMILESCC(C)NC(=O)c1nn2c(c1Cl)CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C16H25ClN4O3/c1-10(2)18-14(22)13-12(17)11-9-20(7-6-8-21(11)19-13)15(23)24-16(3,4)5/h10H,6-9H2,1-5H3,(H,18,22)
InChIKeyMPXWFTVQQVKJDO-UHFFFAOYSA-N
XLogP2.82
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170523934
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
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
tert-butyl 3-bromo-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622146
tert-butyl 4-[[[6-chloro-3-(propan-2-ylcarbamoyl)pyridazin-4-yl]amino]methyl]piperidine-1-carboxylate
CID 174159641
3-chloro-5-[(3,5-dimethylphenyl)methoxycarbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
CID 158667245
tert-butyl 3-carbamoyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 170622419
tert-butyl 3-(aminomethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 165367461
tert-butyl azetidine-1-carboxylate iodide
CID 86693715
tert-butyl 1-[[3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-3-phenyl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxylate
CID 66931918
tert-butyl 3-chloro-2-(dimethylcarbamoyl)-6-methyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate
CID 176852873

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The IUPAC name of tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate (CID 170622351) is tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The canonical SMILES for tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is CC(C)NC(=O)c1nn2c(c1Cl)CN(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
The InChIKey is MPXWFTVQQVKJDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN4O3/c1-10(2)18-14(22)13-12(17)11-9-20(7-6-8-21(11)19-13)15(23)24-16(3,4)5/h10H,6-9H2,1-5H3,(H,18,22).
What are the key properties of tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate?
tert-butyl 3-chloro-2-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate has a molecular weight of 356.85 g/mol, XLogP of 2.82, 2 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-(propan-2-ylcarbamoyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxylate is sourced from PubChem (CID 170622351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).