N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

C16H19BrFN3O — CID 141406975

IUPACN-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCBr)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H19BrFN3O/c17-9-3-1-2-4-10-19-16(22)15-11-14(20-21-15)12-5-7-13(18)8-6-12/h5-8,11H,1-4,9-10H2,(H,19,22)(H,20,21)
InChIKeyPJNJASOVBPGBHJ-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.90
Rot. Bonds8

About N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide

N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 141406975) has the molecular formula C16H19BrFN3O and a molecular weight of 368.25 g/mol. Its IUPAC name is N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
PubChem CID141406975
Molecular FormulaC16H19BrFN3O
Molecular Weight368.25 g/mol
Exact Mass367.07
IUPAC NameN-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
SMILESO=C(NCCCCCCBr)c1cc(-c2ccc(F)cc2)n[nH]1
InChIInChI=1S/C16H19BrFN3O/c17-9-3-1-2-4-10-19-16(22)15-11-14(20-21-15)12-5-7-13(18)8-6-12/h5-8,11H,1-4,9-10H2,(H,19,22)(H,20,21)
InChIKeyPJNJASOVBPGBHJ-UHFFFAOYSA-N
XLogP3.90
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide (CID 141406975) is N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is O=C(NCCCCCCBr)c1cc(-c2ccc(F)cc2)n[nH]1.
What is the InChIKey of N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is PJNJASOVBPGBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN3O/c17-9-3-1-2-4-10-19-16(22)15-11-14(20-21-15)12-5-7-13(18)8-6-12/h5-8,11H,1-4,9-10H2,(H,19,22)(H,20,21).
What are the key properties of N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide?
N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 368.25 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromohexyl)-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 141406975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).