tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate

C15H25N5O3 — CID 104933218

IUPACtert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1[nH]nc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C15H25N5O3/c1-10-11(16)12(18-17-10)13(21)19-6-5-7-20(9-8-19)14(22)23-15(2,3)4/h5-9,16H2,1-4H3,(H,17,18)
InChIKeyGQJJCDOGMXZJBZ-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 104933218) has the molecular formula C15H25N5O3 and a molecular weight of 323.40 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID104933218
Molecular FormulaC15H25N5O3
Molecular Weight323.40 g/mol
Exact Mass323.20
IUPAC Nametert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCc1[nH]nc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1N
InChIInChI=1S/C15H25N5O3/c1-10-11(16)12(18-17-10)13(21)19-6-5-7-20(9-8-19)14(22)23-15(2,3)4/h5-9,16H2,1-4H3,(H,17,18)
InChIKeyGQJJCDOGMXZJBZ-UHFFFAOYSA-N
XLogP1.38
TPSA104.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate (CID 104933218) is tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate is Cc1[nH]nc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)c1N.
What is the InChIKey of tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is GQJJCDOGMXZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O3/c1-10-11(16)12(18-17-10)13(21)19-6-5-7-20(9-8-19)14(22)23-15(2,3)4/h5-9,16H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 323.40 g/mol, XLogP of 1.38, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-5-methyl-1H-pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).