ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate

C21H24N4O4 — CID 25211217

IUPACethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)CC)c1NC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H24N4O4/c1-3-15(26)13-25-19(17(12-22-25)20(27)29-4-2)24-21(28)23-18-11-7-9-14-8-5-6-10-16(14)18/h5-12,15,26H,3-4,13H2,1-2H3,(H2,23,24,28)
InChIKeyLTVUITGTKNAKCK-UHFFFAOYSA-N
MW396.45 g/mol
LogP3.63
Rot. Bonds7

About ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate

ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate (PubChem CID 25211217) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate
PubChem CID25211217
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Nameethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(O)CC)c1NC(=O)Nc1cccc2ccccc12
InChIInChI=1S/C21H24N4O4/c1-3-15(26)13-25-19(17(12-22-25)20(27)29-4-2)24-21(28)23-18-11-7-9-14-8-5-6-10-16(14)18/h5-12,15,26H,3-4,13H2,1-2H3,(H2,23,24,28)
InChIKeyLTVUITGTKNAKCK-UHFFFAOYSA-N
XLogP3.63
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate (CID 25211217) is ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(O)CC)c1NC(=O)Nc1cccc2ccccc12.
What is the InChIKey of ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate?
The InChIKey is LTVUITGTKNAKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-3-15(26)13-25-19(17(12-22-25)20(27)29-4-2)24-21(28)23-18-11-7-9-14-8-5-6-10-16(14)18/h5-12,15,26H,3-4,13H2,1-2H3,(H2,23,24,28).
What are the key properties of ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate?
ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate has a molecular weight of 396.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxybutyl)-5-(naphthalen-1-ylcarbamoylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 25211217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).