methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate

C9H11N3O4 — CID 59773525

IUPACmethyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(NC(C)=O)c1C(C)=O
InChIInChI=1S/C9H11N3O4/c1-4(13)6-7(9(15)16-3)11-12-8(6)10-5(2)14/h1-3H3,(H2,10,11,12,14)
InChIKeyRXAJDYRCLAQPBM-UHFFFAOYSA-N
MW225.20 g/mol
LogP0.36
Rot. Bonds3

About methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate

methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate (PubChem CID 59773525) has the molecular formula C9H11N3O4 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate
PubChem CID59773525
Molecular FormulaC9H11N3O4
Molecular Weight225.20 g/mol
Exact Mass225.07
IUPAC Namemethyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]nc(NC(C)=O)c1C(C)=O
InChIInChI=1S/C9H11N3O4/c1-4(13)6-7(9(15)16-3)11-12-8(6)10-5(2)14/h1-3H3,(H2,10,11,12,14)
InChIKeyRXAJDYRCLAQPBM-UHFFFAOYSA-N
XLogP0.36
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate (CID 59773525) is methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]nc(NC(C)=O)c1C(C)=O.
What is the InChIKey of methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate?
The InChIKey is RXAJDYRCLAQPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O4/c1-4(13)6-7(9(15)16-3)11-12-8(6)10-5(2)14/h1-3H3,(H2,10,11,12,14).
What are the key properties of methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate?
methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate has a molecular weight of 225.20 g/mol, XLogP of 0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-4-acetyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 59773525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).