ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate

C23H27N5O4 — CID 47042058

IUPACethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)N3CCN(Cc4ccco4)CC3)c2)c1C
InChIInChI=1S/C23H27N5O4/c1-3-31-22(29)21-15-24-28(17(21)2)19-7-4-6-18(14-19)25-23(30)27-11-9-26(10-12-27)16-20-8-5-13-32-20/h4-8,13-15H,3,9-12,16H2,1-2H3,(H,25,30)
InChIKeyOGCLLHOFKAREKH-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.30
Rot. Bonds6

About ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 47042058) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID47042058
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Nameethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)N3CCN(Cc4ccco4)CC3)c2)c1C
InChIInChI=1S/C23H27N5O4/c1-3-31-22(29)21-15-24-28(17(21)2)19-7-4-6-18(14-19)25-23(30)27-11-9-26(10-12-27)16-20-8-5-13-32-20/h4-8,13-15H,3,9-12,16H2,1-2H3,(H,25,30)
InChIKeyOGCLLHOFKAREKH-UHFFFAOYSA-N
XLogP3.30
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 47042002
ethyl 1-[3-(3-aminopropanoylamino)phenyl]-5-methylpyrazole-4-carboxylate;hydrochloride
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ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
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CID 119294325
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CID 120925521
4-(furan-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 6464316
ethyl 5-methyl-1-[3-(pyrazine-2-carbonylamino)phenyl]pyrazole-4-carboxylate
CID 43068470
N-[3-(3-ethyl-1,2,4-oxadiazol-5-yl)phenyl]-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 72872766
ethyl 5-methyl-1-[3-[[1-(thiophene-2-carbonyl)piperidine-4-carbonyl]amino]phenyl]pyrazole-4-carboxylate
CID 38606848
dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate (CID 47042058) is ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)N3CCN(Cc4ccco4)CC3)c2)c1C.
What is the InChIKey of ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is OGCLLHOFKAREKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-3-31-22(29)21-15-24-28(17(21)2)19-7-4-6-18(14-19)25-23(30)27-11-9-26(10-12-27)16-20-8-5-13-32-20/h4-8,13-15H,3,9-12,16H2,1-2H3,(H,25,30).
What are the key properties of ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 437.50 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 47042058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).