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

C15H24N4O3 — CID 118526607

IUPACtert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1cnn(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C15H24N4O3/c1-12-10-16-19(11-12)13(20)17-6-5-7-18(9-8-17)14(21)22-15(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyCXPKONGEDQYMCW-UHFFFAOYSA-N
MW308.38 g/mol
LogP2.10
Rot. Bonds

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

tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 118526607) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID118526607
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nametert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1cnn(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C15H24N4O3/c1-12-10-16-19(11-12)13(20)17-6-5-7-18(9-8-17)14(21)22-15(2,3)4/h10-11H,5-9H2,1-4H3
InChIKeyCXPKONGEDQYMCW-UHFFFAOYSA-N
XLogP2.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Shi-14
CID 118526667
Shi-17
CID 118526814
Shi-13
CID 118526888
Shi-19
CID 118531075
Shi-20
CID 118531131
Tert-butyl 4-(4-cyanopyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate
CID 118526591
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-methyl-1H-pyrazole-1-carboxylate
CID 23021524
Tert-butyl 4-[4-(trifluoromethyl)pyrazole-1-carbonyl]piperazine-1-carboxylate
CID 118526630
(4-Methyl-1,4-diazepan-1-yl)-[4-(trifluoromethyl)pyrazol-1-yl]methanone
CID 118526639
N-[2-[acetyl(methyl)amino]ethyl]-N-methyl-4-(trifluoromethyl)pyrazole-1-carboxamide
CID 118526777

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate (CID 118526607) is tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate is Cc1cnn(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is CXPKONGEDQYMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-12-10-16-19(11-12)13(20)17-6-5-7-18(9-8-17)14(21)22-15(2,3)4/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 2.10, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methylpyrazole-1-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 118526607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).