6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H16N4O4 — CID 44820907

IUPAC6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1ncc(NC(=O)C2CC=CCC2C(=O)O)c1C(N)=O
InChIInChI=1S/C13H16N4O4/c1-17-10(11(14)18)9(6-15-17)16-12(19)7-4-2-3-5-8(7)13(20)21/h2-3,6-8H,4-5H2,1H3,(H2,14,18)(H,16,19)(H,20,21)
InChIKeyNNIHJACKCJSWAY-UHFFFAOYSA-N
MW292.30 g/mol
LogP0.12
Rot. Bonds4

About 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 44820907) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID44820907
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Name6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCn1ncc(NC(=O)C2CC=CCC2C(=O)O)c1C(N)=O
InChIInChI=1S/C13H16N4O4/c1-17-10(11(14)18)9(6-15-17)16-12(19)7-4-2-3-5-8(7)13(20)21/h2-3,6-8H,4-5H2,1H3,(H2,14,18)(H,16,19)(H,20,21)
InChIKeyNNIHJACKCJSWAY-UHFFFAOYSA-N
XLogP0.12
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 44820907) is 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cn1ncc(NC(=O)C2CC=CCC2C(=O)O)c1C(N)=O.
What is the InChIKey of 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is NNIHJACKCJSWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-17-10(11(14)18)9(6-15-17)16-12(19)7-4-2-3-5-8(7)13(20)21/h2-3,6-8H,4-5H2,1H3,(H2,14,18)(H,16,19)(H,20,21).
What are the key properties of 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 292.30 g/mol, XLogP of 0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-carbamoyl-1-methylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 44820907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).