1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid

C12H10N4O6 — CID 19405978

IUPAC1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C(=O)O
InChIInChI=1S/C12H10N4O6/c1-15-11(12(18)19)8(6-13-15)14-9(17)4-2-7-3-5-10(22-7)16(20)21/h2-6H,1H3,(H,14,17)(H,18,19)/b4-2+
InChIKeyVDYSQFZHNUOZMA-DUXPYHPUSA-N
MW306.23 g/mol
LogP1.27
Rot. Bonds5

About 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid

1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid (PubChem CID 19405978) has the molecular formula C12H10N4O6 and a molecular weight of 306.23 g/mol. Its IUPAC name is 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
PubChem CID19405978
Molecular FormulaC12H10N4O6
Molecular Weight306.23 g/mol
Exact Mass306.06
IUPAC Name1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid
SMILESCn1ncc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C(=O)O
InChIInChI=1S/C12H10N4O6/c1-15-11(12(18)19)8(6-13-15)14-9(17)4-2-7-3-5-10(22-7)16(20)21/h2-6H,1H3,(H,14,17)(H,18,19)/b4-2+
InChIKeyVDYSQFZHNUOZMA-DUXPYHPUSA-N
XLogP1.27
TPSA140.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.23
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid (CID 19405978) is 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid is Cn1ncc(NC(=O)/C=C/c2ccc([N+](=O)[O-])o2)c1C(=O)O.
What is the InChIKey of 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid?
The InChIKey is VDYSQFZHNUOZMA-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H10N4O6/c1-15-11(12(18)19)8(6-13-15)14-9(17)4-2-7-3-5-10(22-7)16(20)21/h2-6H,1H3,(H,14,17)(H,18,19)/b4-2+.
What are the key properties of 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid?
1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid has a molecular weight of 306.23 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]amino]pyrazole-5-carboxylic acid is sourced from PubChem (CID 19405978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).