[3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate

C17H19N3O3 — CID 75403784

IUPAC[3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)Oc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C17H19N3O3/c1-10-15(11(2)20(3)19-10)17(22)23-14-6-4-5-12(9-14)16(21)18-13-7-8-13/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)
InChIKeyPILDSSFBIURTJC-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.15
Rot. Bonds4

About [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate

[3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate (PubChem CID 75403784) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate
PubChem CID75403784
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name[3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)Oc1cccc(C(=O)NC2CC2)c1
InChIInChI=1S/C17H19N3O3/c1-10-15(11(2)20(3)19-10)17(22)23-14-6-4-5-12(9-14)16(21)18-13-7-8-13/h4-6,9,13H,7-8H2,1-3H3,(H,18,21)
InChIKeyPILDSSFBIURTJC-UHFFFAOYSA-N
XLogP2.15
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The IUPAC name of [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate (CID 75403784) is [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The canonical SMILES for [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate is Cc1nn(C)c(C)c1C(=O)Oc1cccc(C(=O)NC2CC2)c1.
What is the InChIKey of [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate?
The InChIKey is PILDSSFBIURTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-10-15(11(2)20(3)19-10)17(22)23-14-6-4-5-12(9-14)16(21)18-13-7-8-13/h4-6,9,13H,7-8H2,1-3H3,(H,18,21).
What are the key properties of [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate?
[3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate has a molecular weight of 313.36 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyclopropylcarbamoyl)phenyl] 1,3,5-trimethylpyrazole-4-carboxylate is sourced from PubChem (CID 75403784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).