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

C14H17N3O5 — CID 19587998

IUPAC6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H17N3O5/c1-2-22-14(21)10-7-15-17-11(10)16-12(18)8-5-3-4-6-9(8)13(19)20/h3-4,7-9H,2,5-6H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyUBINAFRIJAJGKZ-UHFFFAOYSA-N
MW307.31 g/mol
LogP1.19
Rot. Bonds5

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

6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 19587998) has the molecular formula C14H17N3O5 and a molecular weight of 307.31 g/mol. Its IUPAC name is 6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID19587998
Molecular FormulaC14H17N3O5
Molecular Weight307.31 g/mol
Exact Mass307.12
IUPAC Name6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)c1cn[nH]c1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C14H17N3O5/c1-2-22-14(21)10-7-15-17-11(10)16-12(18)8-5-3-4-6-9(8)13(19)20/h3-4,7-9H,2,5-6H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyUBINAFRIJAJGKZ-UHFFFAOYSA-N
XLogP1.19
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 51.19
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-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 19587998) is 6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)c1cn[nH]c1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UBINAFRIJAJGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O5/c1-2-22-14(21)10-7-15-17-11(10)16-12(18)8-5-3-4-6-9(8)13(19)20/h3-4,7-9H,2,5-6H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 307.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethoxycarbonyl-1H-pyrazol-5-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 19587998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).