5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride

C15H19ClN2O — CID 58899460

IUPAC5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride
SMILESCCCCCC1=NN(C(=O)Cl)CC1c1ccccc1
InChIInChI=1S/C15H19ClN2O/c1-2-3-5-10-14-13(11-18(17-14)15(16)19)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3
InChIKeyRNLRNTZQAPPSEF-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.38
Rot. Bonds5

About 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride

5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride (PubChem CID 58899460) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride.

Molecular Properties

Compound Name5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride
PubChem CID58899460
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride
SMILESCCCCCC1=NN(C(=O)Cl)CC1c1ccccc1
InChIInChI=1S/C15H19ClN2O/c1-2-3-5-10-14-13(11-18(17-14)15(16)19)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3
InChIKeyRNLRNTZQAPPSEF-UHFFFAOYSA-N
XLogP4.38
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride?
The IUPAC name of 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride (CID 58899460) is 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride.
What is the SMILES notation for 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride?
The canonical SMILES for 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride is CCCCCC1=NN(C(=O)Cl)CC1c1ccccc1.
What is the InChIKey of 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride?
The InChIKey is RNLRNTZQAPPSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c1-2-3-5-10-14-13(11-18(17-14)15(16)19)12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3.
What are the key properties of 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride?
5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride has a molecular weight of 278.78 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentyl-4-phenyl-3,4-dihydropyrazole-2-carbonyl chloride is sourced from PubChem (CID 58899460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).