ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate

C22H21ClN4O5 — CID 2928012

IUPACethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)ccc1Cl
InChIInChI=1S/C22H21ClN4O5/c1-4-31-22(30)13-9-12(5-6-14(13)23)15-7-8-16(32-15)19(17-10(2)24-26-20(17)28)18-11(3)25-27-21(18)29/h5-9,19H,4H2,1-3H3,(H2,24,26,28)(H2,25,27,29)
InChIKeySQWBKNBEOUUXDP-UHFFFAOYSA-N
MW456.89 g/mol
LogP3.61
Rot. Bonds6

About ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate

ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 2928012) has the molecular formula C22H21ClN4O5 and a molecular weight of 456.89 g/mol. Its IUPAC name is ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate
PubChem CID2928012
Molecular FormulaC22H21ClN4O5
Molecular Weight456.89 g/mol
Exact Mass456.12
IUPAC Nameethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)ccc1Cl
InChIInChI=1S/C22H21ClN4O5/c1-4-31-22(30)13-9-12(5-6-14(13)23)15-7-8-16(32-15)19(17-10(2)24-26-20(17)28)18-11(3)25-27-21(18)29/h5-9,19H,4H2,1-3H3,(H2,24,26,28)(H2,25,27,29)
InChIKeySQWBKNBEOUUXDP-UHFFFAOYSA-N
XLogP3.61
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.89
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate (CID 2928012) is ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate is CCOC(=O)c1cc(-c2ccc(C(c3c(C)[nH][nH]c3=O)c3c(C)[nH][nH]c3=O)o2)ccc1Cl.
What is the InChIKey of ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is SQWBKNBEOUUXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O5/c1-4-31-22(30)13-9-12(5-6-14(13)23)15-7-8-16(32-15)19(17-10(2)24-26-20(17)28)18-11(3)25-27-21(18)29/h5-9,19H,4H2,1-3H3,(H2,24,26,28)(H2,25,27,29).
What are the key properties of ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate?
ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 456.89 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 2928012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).