tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate

C14H22N4O3 — CID 118526814

IUPACtert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)n2cccn2)CC1
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-8-5-7-16(10-11-17)12(19)18-9-4-6-15-18/h4,6,9H,5,7-8,10-11H2,1-3H3
InChIKeySREDUUSCWDQNQK-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.79
Rot. Bonds

About tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 118526814) has the molecular formula C14H22N4O3 and a molecular weight of 294.35 g/mol. Its IUPAC name is tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID118526814
Molecular FormulaC14H22N4O3
Molecular Weight294.35 g/mol
Exact Mass294.17
IUPAC Nametert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)n2cccn2)CC1
InChIInChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-8-5-7-16(10-11-17)12(19)18-9-4-6-15-18/h4,6,9H,5,7-8,10-11H2,1-3H3
InChIKeySREDUUSCWDQNQK-UHFFFAOYSA-N
XLogP1.79
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Shi-14
CID 118526667
Shi-13
CID 118526888
Shi-19
CID 118531075
Shi-20
CID 118531131
Shi-16
CID 118526607
Tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
CID 118526591
tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate
CID 118531127
1-Boc-pyrazole
CID 14499414
tert-Butyl 4-[2-(1H-pyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 52903976
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate
CID 118526897
tert-butyl N-(2,2-difluoroethyl)-N-(N-methyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 155352503
tert-butyl 4-[C-pyrazol-1-yl-N-(2,2,2-trifluoroacetyl)carbonimidoyl]piperazine-1-carboxylate
CID 156285338

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate (CID 118526814) is tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)n2cccn2)CC1.
What is the InChIKey of tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is SREDUUSCWDQNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-14(2,3)21-13(20)17-8-5-7-16(10-11-17)12(19)18-9-4-6-15-18/h4,6,9H,5,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 294.35 g/mol, XLogP of 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(pyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118526814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).