[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate

C23H19ClN2O5 — CID 2637525

IUPAC[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@@H]1c1ccco1)c1ccc(CO)cc1
InChIInChI=1S/C23H19ClN2O5/c24-18-9-7-16(8-10-18)19-12-20(21-2-1-11-30-21)26(25-19)22(28)14-31-23(29)17-5-3-15(13-27)4-6-17/h1-12,20,25,27H,13-14H2/t20-/m1/s1
InChIKeyUPQMCOIPVSFPCP-HXUWFJFHSA-N
MW438.87 g/mol
LogP3.71
Rot. Bonds6

About [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate (PubChem CID 2637525) has the molecular formula C23H19ClN2O5 and a molecular weight of 438.87 g/mol. Its IUPAC name is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate.

Molecular Properties

Compound Name[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
PubChem CID2637525
Molecular FormulaC23H19ClN2O5
Molecular Weight438.87 g/mol
Exact Mass438.10
IUPAC Name[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
SMILESO=C(OCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@@H]1c1ccco1)c1ccc(CO)cc1
InChIInChI=1S/C23H19ClN2O5/c24-18-9-7-16(8-10-18)19-12-20(21-2-1-11-30-21)26(25-19)22(28)14-31-23(29)17-5-3-15(13-27)4-6-17/h1-12,20,25,27H,13-14H2/t20-/m1/s1
InChIKeyUPQMCOIPVSFPCP-HXUWFJFHSA-N
XLogP3.71
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.87
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] benzoate
CID 2366992
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] prop-2-enoate
CID 2086803
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 2-(1,3-benzothiazol-2-yl)benzoate
CID 2370110
[2-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2490897
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] (2R)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2509610
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl]-(2-methylpropyl)azanium
CID 2408005
2-(butylamino)-1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2407911
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methylphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405166
[2-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2529292
2-chloro-1-[(3S)-3-(furan-2-yl)-5-(4-methoxyphenyl)-1,3-dihydropyrazol-2-yl]ethanone
CID 2405159
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2414769
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)ethanone
CID 2351265

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate (CID 2637525) is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate.
What is the SMILES notation for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The canonical SMILES for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate is O=C(OCC(=O)N1NC(c2ccc(Cl)cc2)=C[C@@H]1c1ccco1)c1ccc(CO)cc1.
What is the InChIKey of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
The InChIKey is UPQMCOIPVSFPCP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H19ClN2O5/c24-18-9-7-16(8-10-18)19-12-20(21-2-1-11-30-21)26(25-19)22(28)14-31-23(29)17-5-3-15(13-27)4-6-17/h1-12,20,25,27H,13-14H2/t20-/m1/s1.
What are the key properties of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate?
[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate has a molecular weight of 438.87 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-1,3-dihydropyrazol-2-yl]-2-oxoethyl] 4-(hydroxymethyl)benzoate is sourced from PubChem (CID 2637525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).