ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate

C11H18N4O3 — CID 44574653

IUPACethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)NC(C)C
InChIInChI=1S/C11H18N4O3/c1-5-18-10(16)8-6-12-15(4)9(8)14-11(17)13-7(2)3/h6-7H,5H2,1-4H3,(H2,13,14,17)
InChIKeyKOEPBDBIGJTZQE-UHFFFAOYSA-N
MW254.29 g/mol
LogP1.13
Rot. Bonds4

About ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate

ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate (PubChem CID 44574653) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate
PubChem CID44574653
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Nameethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)NC(C)C
InChIInChI=1S/C11H18N4O3/c1-5-18-10(16)8-6-12-15(4)9(8)14-11(17)13-7(2)3/h6-7H,5H2,1-4H3,(H2,13,14,17)
InChIKeyKOEPBDBIGJTZQE-UHFFFAOYSA-N
XLogP1.13
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate (CID 44574653) is ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)NC(C)C.
What is the InChIKey of ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate?
The InChIKey is KOEPBDBIGJTZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-5-18-10(16)8-6-12-15(4)9(8)14-11(17)13-7(2)3/h6-7H,5H2,1-4H3,(H2,13,14,17).
What are the key properties of ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate?
ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-(propan-2-ylcarbamoylamino)pyrazole-4-carboxylate is sourced from PubChem (CID 44574653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).