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

C13H14ClN5O3 — CID 141259622

IUPAC4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
SMILESO=C1NN=C(c2[nH]ncc2NCCO)C1Cc1cc(Cl)co1
InChIInChI=1S/C13H14ClN5O3/c14-7-3-8(22-6-7)4-9-11(18-19-13(9)21)12-10(5-16-17-12)15-1-2-20/h3,5-6,9,15,20H,1-2,4H2,(H,16,17)(H,19,21)
InChIKeyJWODAILWPYGPPY-UHFFFAOYSA-N
MW323.74 g/mol
LogP0.75
Rot. Bonds6

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

4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one (PubChem CID 141259622) has the molecular formula C13H14ClN5O3 and a molecular weight of 323.74 g/mol. Its IUPAC name is 4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
PubChem CID141259622
Molecular FormulaC13H14ClN5O3
Molecular Weight323.74 g/mol
Exact Mass323.08
IUPAC Name4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
SMILESO=C1NN=C(c2[nH]ncc2NCCO)C1Cc1cc(Cl)co1
InChIInChI=1S/C13H14ClN5O3/c14-7-3-8(22-6-7)4-9-11(18-19-13(9)21)12-10(5-16-17-12)15-1-2-20/h3,5-6,9,15,20H,1-2,4H2,(H,16,17)(H,19,21)
InChIKeyJWODAILWPYGPPY-UHFFFAOYSA-N
XLogP0.75
TPSA115.54 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

CID 141259616
CID 141259616
CID 141259618
CID 141259618
CID 141259623
CID 141259623
CID 141259625
CID 141259625
CID 141259639
CID 141259639
CID 141259643
CID 141259643
CID 141259650
CID 141259650
CID 141259653
CID 141259653
CID 141259654
CID 141259654
CID 141259658
CID 141259658

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one (CID 141259622) is 4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one is O=C1NN=C(c2[nH]ncc2NCCO)C1Cc1cc(Cl)co1.
What is the InChIKey of 4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The InChIKey is JWODAILWPYGPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O3/c14-7-3-8(22-6-7)4-9-11(18-19-13(9)21)12-10(5-16-17-12)15-1-2-20/h3,5-6,9,15,20H,1-2,4H2,(H,16,17)(H,19,21).
What are the key properties of 4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one has a molecular weight of 323.74 g/mol, XLogP of 0.75, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorofuran-2-yl)methyl]-3-[4-(2-hydroxyethylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141259622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).