ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate

C18H22N4O4 — CID 16747854

IUPACethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NC1CC1
InChIInChI=1S/C18H22N4O4/c1-2-26-17(24)14-10-19-22(11-15(23)12-6-4-3-5-7-12)16(14)21-18(25)20-13-8-9-13/h3-7,10,13,15,23H,2,8-9,11H2,1H3,(H2,20,21,25)
InChIKeyJAYOTIYEEIFDMP-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.08
Rot. Bonds7

About ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate

ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (PubChem CID 16747854) has the molecular formula C18H22N4O4 and a molecular weight of 358.40 g/mol. Its IUPAC name is ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
PubChem CID16747854
Molecular FormulaC18H22N4O4
Molecular Weight358.40 g/mol
Exact Mass358.16
IUPAC Nameethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NC1CC1
InChIInChI=1S/C18H22N4O4/c1-2-26-17(24)14-10-19-22(11-15(23)12-6-4-3-5-7-12)16(14)21-18(25)20-13-8-9-13/h3-7,10,13,15,23H,2,8-9,11H2,1H3,(H2,20,21,25)
InChIKeyJAYOTIYEEIFDMP-UHFFFAOYSA-N
XLogP2.08
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate (CID 16747854) is ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)c2ccccc2)c1NC(=O)NC1CC1.
What is the InChIKey of ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
The InChIKey is JAYOTIYEEIFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4/c1-2-26-17(24)14-10-19-22(11-15(23)12-6-4-3-5-7-12)16(14)21-18(25)20-13-8-9-13/h3-7,10,13,15,23H,2,8-9,11H2,1H3,(H2,20,21,25).
What are the key properties of ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate?
ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate has a molecular weight of 358.40 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclopropylcarbamoylamino)-1-(2-hydroxy-2-phenylethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 16747854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).