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

C14H18N4O4 — CID 44820938

IUPAC6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCn1ncc(NC(=O)C2CC=CCC2C(=O)O)c1C(N)=O
InChIInChI=1S/C14H18N4O4/c1-2-18-11(12(15)19)10(7-16-18)17-13(20)8-5-3-4-6-9(8)14(21)22/h3-4,7-9H,2,5-6H2,1H3,(H2,15,19)(H,17,20)(H,21,22)
InChIKeyBXBPAUOXWJHYNP-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.61
Rot. Bonds5

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

6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 44820938) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID44820938
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCn1ncc(NC(=O)C2CC=CCC2C(=O)O)c1C(N)=O
InChIInChI=1S/C14H18N4O4/c1-2-18-11(12(15)19)10(7-16-18)17-13(20)8-5-3-4-6-9(8)14(21)22/h3-4,7-9H,2,5-6H2,1H3,(H2,15,19)(H,17,20)(H,21,22)
InChIKeyBXBPAUOXWJHYNP-UHFFFAOYSA-N
XLogP0.61
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.61
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-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 44820938) is 6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCn1ncc(NC(=O)C2CC=CCC2C(=O)O)c1C(N)=O.
What is the InChIKey of 6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BXBPAUOXWJHYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-2-18-11(12(15)19)10(7-16-18)17-13(20)8-5-3-4-6-9(8)14(21)22/h3-4,7-9H,2,5-6H2,1H3,(H2,15,19)(H,17,20)(H,21,22).
What are the key properties of 6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 306.32 g/mol, XLogP of 0.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-carbamoyl-1-ethylpyrazol-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 44820938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).