3-phenylpropyl 4-cyanopyrazole-1-carboxylate

C14H13N3O2 — CID 118709013

IUPAC3-phenylpropyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C14H13N3O2/c15-9-13-10-16-17(11-13)14(18)19-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,7-8H2
InChIKeyHDACDWXJZLMVHI-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.37
Rot. Bonds4

About 3-phenylpropyl 4-cyanopyrazole-1-carboxylate

3-phenylpropyl 4-cyanopyrazole-1-carboxylate (PubChem CID 118709013) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-phenylpropyl 4-cyanopyrazole-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 4-cyanopyrazole-1-carboxylate
PubChem CID118709013
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-phenylpropyl 4-cyanopyrazole-1-carboxylate
SMILESN#Cc1cnn(C(=O)OCCCc2ccccc2)c1
InChIInChI=1S/C14H13N3O2/c15-9-13-10-16-17(11-13)14(18)19-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,7-8H2
InChIKeyHDACDWXJZLMVHI-UHFFFAOYSA-N
XLogP2.37
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 4-cyanopyrazole-1-carboxylate?
The IUPAC name of 3-phenylpropyl 4-cyanopyrazole-1-carboxylate (CID 118709013) is 3-phenylpropyl 4-cyanopyrazole-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 4-cyanopyrazole-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 4-cyanopyrazole-1-carboxylate is N#Cc1cnn(C(=O)OCCCc2ccccc2)c1.
What is the InChIKey of 3-phenylpropyl 4-cyanopyrazole-1-carboxylate?
The InChIKey is HDACDWXJZLMVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c15-9-13-10-16-17(11-13)14(18)19-8-4-7-12-5-2-1-3-6-12/h1-3,5-6,10-11H,4,7-8H2.
What are the key properties of 3-phenylpropyl 4-cyanopyrazole-1-carboxylate?
3-phenylpropyl 4-cyanopyrazole-1-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 4-cyanopyrazole-1-carboxylate is sourced from PubChem (CID 118709013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).