methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

C15H20N2O2 — CID 101207755

IUPACmethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCC1CC(C(=O)OC)=NN1c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-3-4-8-13-11-14(15(18)19-2)16-17(13)12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKeyZFSUWHCWJXQCRR-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.98
Rot. Bonds5

About methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate

methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (PubChem CID 101207755) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
PubChem CID101207755
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate
SMILESCCCCC1CC(C(=O)OC)=NN1c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-3-4-8-13-11-14(15(18)19-2)16-17(13)12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3
InChIKeyZFSUWHCWJXQCRR-UHFFFAOYSA-N
XLogP2.98
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate (CID 101207755) is methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is CCCCC1CC(C(=O)OC)=NN1c1ccccc1.
What is the InChIKey of methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is ZFSUWHCWJXQCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-3-4-8-13-11-14(15(18)19-2)16-17(13)12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3.
What are the key properties of methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate?
methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 260.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-butyl-2-phenyl-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 101207755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).