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

C15H21N5O3 — CID 118526591

IUPACtert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)n2cc(C#N)cn2)CC1
InChIInChI=1S/C15H21N5O3/c1-15(2,3)23-14(22)19-6-4-5-18(7-8-19)13(21)20-11-12(9-16)10-17-20/h10-11H,4-8H2,1-3H3
InChIKeyVFWKGXGTICIANN-UHFFFAOYSA-N
MW319.37 g/mol
LogP1.67
Rot. Bonds

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

tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 118526591) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID118526591
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Nametert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)n2cc(C#N)cn2)CC1
InChIInChI=1S/C15H21N5O3/c1-15(2,3)23-14(22)19-6-4-5-18(7-8-19)13(21)20-11-12(9-16)10-17-20/h10-11H,4-8H2,1-3H3
InChIKeyVFWKGXGTICIANN-UHFFFAOYSA-N
XLogP1.67
TPSA91.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Shi-17
CID 118526814
Shi-13
CID 118526888
Shi-19
CID 118531075
Shi-20
CID 118531131
Shi-16
CID 118526607
Tert-butyl 4-(4-cyanopyrazole-1-carbonyl)piperazine-1-carboxylate
CID 118526761
tert-butyl N-[2-[(4-cyanopyrazole-1-carbonyl)-methylamino]ethyl]-N-methylcarbamate
CID 118531127
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate
CID 118526630
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]-1,4-diazepane-1-carboxylate
CID 118526897
1-(6,6-Difluoro-4-propan-2-yl-1,4-diazepane-1-carbonyl)pyrazole-4-carbonitrile
CID 172485785
Tert-butyl 4-[2-(4-cyanopyrazol-1-yl)ethyl]piperazine-1-carboxylate
CID 122225078
Tert-butyl 3-(4-cyanopyrazol-1-yl)azetidine-1-carboxylate
CID 105507716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate (CID 118526591) is tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)n2cc(C#N)cn2)CC1.
What is the InChIKey of tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is VFWKGXGTICIANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-15(2,3)23-14(22)19-6-4-5-18(7-8-19)13(21)20-11-12(9-16)10-17-20/h10-11H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 319.37 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118526591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).