4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one

C14H16BrN5O3 — CID 141259643

IUPAC4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
SMILESCOCCNc1cn[nH]c1C1=NNC(=O)C1Cc1cc(Br)co1
InChIInChI=1S/C14H16BrN5O3/c1-22-3-2-16-11-6-17-18-13(11)12-10(14(21)20-19-12)5-9-4-8(15)7-23-9/h4,6-7,10,16H,2-3,5H2,1H3,(H,17,18)(H,20,21)
InChIKeyBATNWZUPVPCORY-UHFFFAOYSA-N
MW382.22 g/mol
LogP1.52
Rot. Bonds7

About 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one

4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one (PubChem CID 141259643) has the molecular formula C14H16BrN5O3 and a molecular weight of 382.22 g/mol. Its IUPAC name is 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
PubChem CID141259643
Molecular FormulaC14H16BrN5O3
Molecular Weight382.22 g/mol
Exact Mass381.04
IUPAC Name4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
SMILESCOCCNc1cn[nH]c1C1=NNC(=O)C1Cc1cc(Br)co1
InChIInChI=1S/C14H16BrN5O3/c1-22-3-2-16-11-6-17-18-13(11)12-10(14(21)20-19-12)5-9-4-8(15)7-23-9/h4,6-7,10,16H,2-3,5H2,1H3,(H,17,18)(H,20,21)
InChIKeyBATNWZUPVPCORY-UHFFFAOYSA-N
XLogP1.52
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.22
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one (CID 141259643) is 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one is COCCNc1cn[nH]c1C1=NNC(=O)C1Cc1cc(Br)co1.
What is the InChIKey of 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The InChIKey is BATNWZUPVPCORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O3/c1-22-3-2-16-11-6-17-18-13(11)12-10(14(21)20-19-12)5-9-4-8(15)7-23-9/h4,6-7,10,16H,2-3,5H2,1H3,(H,17,18)(H,20,21).
What are the key properties of 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one has a molecular weight of 382.22 g/mol, XLogP of 1.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromofuran-2-yl)methyl]-3-[4-(2-methoxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141259643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).