ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate

C16H19N3O3 — CID 709310

IUPACethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)12-13(11-8-6-5-7-9-11)19(18-14(12)17)15(20)10(2)3/h5-10H,4H2,1-3H3,(H2,17,18)
InChIKeySJNHPVYRIWRBDY-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.61
Rot. Bonds4

About ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate

ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate (PubChem CID 709310) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate
PubChem CID709310
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Nameethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1
InChIInChI=1S/C16H19N3O3/c1-4-22-16(21)12-13(11-8-6-5-7-9-11)19(18-14(12)17)15(20)10(2)3/h5-10H,4H2,1-3H3,(H2,17,18)
InChIKeySJNHPVYRIWRBDY-UHFFFAOYSA-N
XLogP2.61
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate (CID 709310) is ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(N)nn(C(=O)C(C)C)c1-c1ccccc1.
What is the InChIKey of ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate?
The InChIKey is SJNHPVYRIWRBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-4-22-16(21)12-13(11-8-6-5-7-9-11)19(18-14(12)17)15(20)10(2)3/h5-10H,4H2,1-3H3,(H2,17,18).
What are the key properties of ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate?
ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate has a molecular weight of 301.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-1-(2-methylpropanoyl)-5-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 709310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).