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

C16H20N2O3 — CID 3130857

IUPACbutyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCCCOC(=O)C1CN(c2ccccc2)N=C1C(C)=O
InChIInChI=1S/C16H20N2O3/c1-3-4-10-21-16(20)14-11-18(17-15(14)12(2)19)13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyBIHZAKKFPZCORO-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.41
Rot. Bonds6

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

butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate (PubChem CID 3130857) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate.

Molecular Properties

Compound Namebutyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate
PubChem CID3130857
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namebutyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate
SMILESCCCCOC(=O)C1CN(c2ccccc2)N=C1C(C)=O
InChIInChI=1S/C16H20N2O3/c1-3-4-10-21-16(20)14-11-18(17-15(14)12(2)19)13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3
InChIKeyBIHZAKKFPZCORO-UHFFFAOYSA-N
XLogP2.41
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.41
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 butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The IUPAC name of butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate (CID 3130857) is butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate.
What is the SMILES notation for butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The canonical SMILES for butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate is CCCCOC(=O)C1CN(c2ccccc2)N=C1C(C)=O.
What is the InChIKey of butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
The InChIKey is BIHZAKKFPZCORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-4-10-21-16(20)14-11-18(17-15(14)12(2)19)13-8-6-5-7-9-13/h5-9,14H,3-4,10-11H2,1-2H3.
What are the key properties of butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate?
butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-acetyl-2-phenyl-3,4-dihydropyrazole-4-carboxylate is sourced from PubChem (CID 3130857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).