methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

C16H22N4O3 — CID 3868569

IUPACmethyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(Cc3ccn[nH]3)CC2)o1
InChIInChI=1S/C16H22N4O3/c1-22-16(21)15-4-3-14(23-15)12-20-8-2-7-19(9-10-20)11-13-5-6-17-18-13/h3-6H,2,7-12H2,1H3,(H,17,18)
InChIKeyCWVQLLQUSWFHEQ-UHFFFAOYSA-N
MW318.38 g/mol
LogP1.50
Rot. Bonds5

About methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate

methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (PubChem CID 3868569) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
PubChem CID3868569
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Namemethyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCN(Cc3ccn[nH]3)CC2)o1
InChIInChI=1S/C16H22N4O3/c1-22-16(21)15-4-3-14(23-15)12-20-8-2-7-19(9-10-20)11-13-5-6-17-18-13/h3-6H,2,7-12H2,1H3,(H,17,18)
InChIKeyCWVQLLQUSWFHEQ-UHFFFAOYSA-N
XLogP1.50
TPSA74.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate with MolForge

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Related Compounds

methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
methyl 5-[[4-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3302581
methyl 5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 8689991
methyl 5-[[4-(1-methylpyrrolidine-2-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3345183
methyl 5-[[3-(methylaminomethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 61204990
methyl 5-[[(3R)-3-(2-methylpyrazol-3-yl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 95575195
methyl 5-[[4-[1-(4-fluorophenyl)ethylcarbamothioyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3826893
methyl 5-[[4-(2-benzamido-2-hydroxyacetyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3868570
methyl 5-[[4-(2-chloro-4-methylsulfonylbenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3753076
methyl 5-[[4-(1-aminoethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 63596044
methyl 5-[[4-[2-(benzenecarbonothioylsulfanyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3705038
methyl 5-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]furan-2-carboxylate
CID 8742717

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate (CID 3868569) is methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCN(Cc3ccn[nH]3)CC2)o1.
What is the InChIKey of methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
The InChIKey is CWVQLLQUSWFHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-22-16(21)15-4-3-14(23-15)12-20-8-2-7-19(9-10-20)11-13-5-6-17-18-13/h3-6H,2,7-12H2,1H3,(H,17,18).
What are the key properties of methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate has a molecular weight of 318.38 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 3868569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).