ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate

C20H26N4O4 — CID 120925521

IUPACethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)C3(CN)CCOCC3)c2)c1C
InChIInChI=1S/C20H26N4O4/c1-3-28-18(25)17-12-22-24(14(17)2)16-6-4-5-15(11-16)23-19(26)20(13-21)7-9-27-10-8-20/h4-6,11-12H,3,7-10,13,21H2,1-2H3,(H,23,26)
InChIKeyCENDYNZAGVHSJZ-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.05
Rot. Bonds6

About ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate

ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate (PubChem CID 120925521) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
PubChem CID120925521
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Nameethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc(NC(=O)C3(CN)CCOCC3)c2)c1C
InChIInChI=1S/C20H26N4O4/c1-3-28-18(25)17-12-22-24(14(17)2)16-6-4-5-15(11-16)23-19(26)20(13-21)7-9-27-10-8-20/h4-6,11-12H,3,7-10,13,21H2,1-2H3,(H,23,26)
InChIKeyCENDYNZAGVHSJZ-UHFFFAOYSA-N
XLogP2.05
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 1-[3-(3-aminobutanoylamino)phenyl]-5-methylpyrazole-4-carboxylate
CID 119732428
4-(aminomethyl)-N-(3-pyrrolidin-1-ylphenyl)oxane-4-carboxamide;dihydrochloride
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CID 43068484
4-(aminomethyl)-N-[3-[(1-methylpyrazol-4-yl)amino]phenyl]oxane-4-carboxamide
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4-[[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542116
ethyl 1-[3-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate
CID 47042058
ethyl 5-methyl-1-[3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]phenyl]pyrazole-4-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate (CID 120925521) is ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc(NC(=O)C3(CN)CCOCC3)c2)c1C.
What is the InChIKey of ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
The InChIKey is CENDYNZAGVHSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-3-28-18(25)17-12-22-24(14(17)2)16-6-4-5-15(11-16)23-19(26)20(13-21)7-9-27-10-8-20/h4-6,11-12H,3,7-10,13,21H2,1-2H3,(H,23,26).
What are the key properties of ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate?
ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate has a molecular weight of 386.45 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[[4-(aminomethyl)oxane-4-carbonyl]amino]phenyl]-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 120925521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).