(1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

C16H18N4O3 — CID 50984778

IUPAC(1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CNC(=O)C4)n[nH]2)o1
InChIInChI=1S/C16H18N4O3/c1-9-2-5-14(23-9)12-7-13(19-18-12)16(22)20-10-3-4-11(20)8-17-15(21)6-10/h2,5,7,10-11H,3-4,6,8H2,1H3,(H,17,21)(H,18,19)/t10-,11+/m1/s1
InChIKeyGEYUQRHFMPVUMJ-MNOVXSKESA-N
MW314.35 g/mol
LogP1.47
Rot. Bonds2

About (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one

(1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (PubChem CID 50984778) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.

Molecular Properties

Compound Name(1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
PubChem CID50984778
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name(1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one
SMILESCc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CNC(=O)C4)n[nH]2)o1
InChIInChI=1S/C16H18N4O3/c1-9-2-5-14(23-9)12-7-13(19-18-12)16(22)20-10-3-4-11(20)8-17-15(21)6-10/h2,5,7,10-11H,3-4,6,8H2,1H3,(H,17,21)(H,18,19)/t10-,11+/m1/s1
InChIKeyGEYUQRHFMPVUMJ-MNOVXSKESA-N
XLogP1.47
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one with MolForge

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Related Compounds

3-(5-methylfuran-2-yl)-1H-pyrazole-5-carbohydrazide
CID 727435
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CID 662731
5-(furan-2-yl)-N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)-1H-pyrazole-3-carboxamide
CID 11504199
5-(furan-2-yl)-N-(3-morpholin-4-ylpropyl)-1H-pyrazole-3-carboxamide
CID 19513871
1-(4-fluorophenyl)-4-{[3-(2-furyl)-1H-pyrazol-5-yl]carbonyl}piperazine
CID 20906461
N-Benzyl-3-(furan-2-YL)-N-methyl-1H-pyrazole-5-carboxamide
CID 20918213
N-[(3-methyl-1H-pyrazol-5-yl)methyl]-5-(1-piperidin-1-ylethyl)-2-furamide
CID 50956560
N-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxamide
CID 53538261
(2S,4S)-4-amino-N-ethyl-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}pyrrolidine-2-carboxamide
CID 56709916
N-{[(2R)-1-Ethylpyrrolidin-2-YL]methyl}-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 56753034
N-[2-(1-cyclohexen-1-yl)ethyl]-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide
CID 70781127
N-methyl-3-(5-methyl-2-furyl)-N-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylmethyl)-1H-pyrazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The IUPAC name of (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one (CID 50984778) is (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one.
What is the SMILES notation for (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The canonical SMILES for (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is Cc1ccc(-c2cc(C(=O)N3[C@@H]4CC[C@H]3CNC(=O)C4)n[nH]2)o1.
What is the InChIKey of (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
The InChIKey is GEYUQRHFMPVUMJ-MNOVXSKESA-N. The full InChI is InChI=1S/C16H18N4O3/c1-9-2-5-14(23-9)12-7-13(19-18-12)16(22)20-10-3-4-11(20)8-17-15(21)6-10/h2,5,7,10-11H,3-4,6,8H2,1H3,(H,17,21)(H,18,19)/t10-,11+/m1/s1.
What are the key properties of (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one?
(1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one has a molecular weight of 314.35 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-9-[5-(5-methylfuran-2-yl)-1H-pyrazole-3-carbonyl]-3,9-diazabicyclo[4.2.1]nonan-4-one is sourced from PubChem (CID 50984778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).