(4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate

C17H17N3O3 — CID 86794963

IUPAC(4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate
SMILESN#CC1(COC(=O)c2cn[nH]c2-c2ccccc2)CCOCC1
InChIInChI=1S/C17H17N3O3/c18-11-17(6-8-22-9-7-17)12-23-16(21)14-10-19-20-15(14)13-4-2-1-3-5-13/h1-5,10H,6-9,12H2,(H,19,20)
InChIKeyZJXIEGSDPACZKJ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.55
Rot. Bonds4

About (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate

(4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate (PubChem CID 86794963) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate
PubChem CID86794963
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name(4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate
SMILESN#CC1(COC(=O)c2cn[nH]c2-c2ccccc2)CCOCC1
InChIInChI=1S/C17H17N3O3/c18-11-17(6-8-22-9-7-17)12-23-16(21)14-10-19-20-15(14)13-4-2-1-3-5-13/h1-5,10H,6-9,12H2,(H,19,20)
InChIKeyZJXIEGSDPACZKJ-UHFFFAOYSA-N
XLogP2.55
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate?
The IUPAC name of (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate (CID 86794963) is (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate is N#CC1(COC(=O)c2cn[nH]c2-c2ccccc2)CCOCC1.
What is the InChIKey of (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate?
The InChIKey is ZJXIEGSDPACZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c18-11-17(6-8-22-9-7-17)12-23-16(21)14-10-19-20-15(14)13-4-2-1-3-5-13/h1-5,10H,6-9,12H2,(H,19,20).
What are the key properties of (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate?
(4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate has a molecular weight of 311.34 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanooxan-4-yl)methyl 5-phenyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 86794963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).