ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate

C17H22N4O4 — CID 25211029

IUPACethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(C)O)c1NC(=O)NCc1ccccc1
InChIInChI=1S/C17H22N4O4/c1-3-25-16(23)14-10-19-21(11-12(2)22)15(14)20-17(24)18-9-13-7-5-4-6-8-13/h4-8,10,12,22H,3,9,11H2,1-2H3,(H2,18,20,24)
InChIKeyYNFDLYDIZXVDFB-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.76
Rot. Bonds7

About ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate

ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate (PubChem CID 25211029) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate
PubChem CID25211029
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Nameethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(C)O)c1NC(=O)NCc1ccccc1
InChIInChI=1S/C17H22N4O4/c1-3-25-16(23)14-10-19-21(11-12(2)22)15(14)20-17(24)18-9-13-7-5-4-6-8-13/h4-8,10,12,22H,3,9,11H2,1-2H3,(H2,18,20,24)
InChIKeyYNFDLYDIZXVDFB-UHFFFAOYSA-N
XLogP1.76
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate (CID 25211029) is ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(C)O)c1NC(=O)NCc1ccccc1.
What is the InChIKey of ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
The InChIKey is YNFDLYDIZXVDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-3-25-16(23)14-10-19-21(11-12(2)22)15(14)20-17(24)18-9-13-7-5-4-6-8-13/h4-8,10,12,22H,3,9,11H2,1-2H3,(H2,18,20,24).
What are the key properties of ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate?
ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 1.76, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(benzylcarbamoylamino)-1-(2-hydroxypropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 25211029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).