5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

C14H15N3O3 — CID 152771247

IUPAC5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)NN=C2C2CC2)c(C)c1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-6-10(15-7(2)11(6)14(19)20)5-9-12(8-3-4-8)16-17-13(9)18/h5,8,15H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWKEVCLAZTXCCNM-UHFFFAOYSA-N
MW273.29 g/mol
LogP1.61
Rot. Bonds3

About 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (PubChem CID 152771247) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
PubChem CID152771247
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]c(C=C2C(=O)NN=C2C2CC2)c(C)c1C(=O)O
InChIInChI=1S/C14H15N3O3/c1-6-10(15-7(2)11(6)14(19)20)5-9-12(8-3-4-8)16-17-13(9)18/h5,8,15H,3-4H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyWKEVCLAZTXCCNM-UHFFFAOYSA-N
XLogP1.61
TPSA94.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (CID 152771247) is 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]c(C=C2C(=O)NN=C2C2CC2)c(C)c1C(=O)O.
What is the InChIKey of 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is WKEVCLAZTXCCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-6-10(15-7(2)11(6)14(19)20)5-9-12(8-3-4-8)16-17-13(9)18/h5,8,15H,3-4H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid?
5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropyl-5-oxo-1H-pyrazol-4-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 152771247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).