2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone

C17H23N5O3 — CID 70732591

IUPAC2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1n[nH]c(C)c1C(N)C(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H23N5O3/c1-11-14(12(2)20-19-11)15(18)17(24)22-7-4-6-21(8-9-22)16(23)13-5-3-10-25-13/h3,5,10,15H,4,6-9,18H2,1-2H3,(H,19,20)
InChIKeyBEJDLXTYAJSUSO-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.99
Rot. Bonds3

About 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone

2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 70732591) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone
PubChem CID70732591
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone
SMILESCc1n[nH]c(C)c1C(N)C(=O)N1CCCN(C(=O)c2ccco2)CC1
InChIInChI=1S/C17H23N5O3/c1-11-14(12(2)20-19-11)15(18)17(24)22-7-4-6-21(8-9-22)16(23)13-5-3-10-25-13/h3,5,10,15H,4,6-9,18H2,1-2H3,(H,19,20)
InChIKeyBEJDLXTYAJSUSO-UHFFFAOYSA-N
XLogP0.99
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 110796817
[4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 118793944
azepan-1-yl(furan-2-yl)methanone
CID 5200992
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110807785
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110798012
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2,2-dimethyl-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958407
3-amino-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
CID 119673047
2-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 55119191
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
furan-2-yl-[4-(3,4,7-trimethyl-1H-indole-2-carbonyl)piperazin-1-yl]methanone
CID 131940830
furan-2-yl-[4-[(3,5,6-trimethylpyrazin-2-yl)methyl]piperazin-1-yl]methanone
CID 44582763
[4-(4-aminobutyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 43251904

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone (CID 70732591) is 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone is Cc1n[nH]c(C)c1C(N)C(=O)N1CCCN(C(=O)c2ccco2)CC1.
What is the InChIKey of 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is BEJDLXTYAJSUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-11-14(12(2)20-19-11)15(18)17(24)22-7-4-6-21(8-9-22)16(23)13-5-3-10-25-13/h3,5,10,15H,4,6-9,18H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone?
2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 345.40 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 70732591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).