N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide

C17H23BrN4O — CID 170459472

IUPACN-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide
SMILESNCCCCCCCNC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C17H23BrN4O/c18-14-8-6-13(7-9-14)15-12-16(22-21-15)17(23)20-11-5-3-1-2-4-10-19/h6-9,12H,1-5,10-11,19H2,(H,20,23)(H,21,22)
InChIKeyPZKOQDQCTKVSPQ-UHFFFAOYSA-N
MW379.30 g/mol
LogP3.48
Rot. Bonds9

About N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide

N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide (PubChem CID 170459472) has the molecular formula C17H23BrN4O and a molecular weight of 379.30 g/mol. Its IUPAC name is N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide
PubChem CID170459472
Molecular FormulaC17H23BrN4O
Molecular Weight379.30 g/mol
Exact Mass378.11
IUPAC NameN-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide
SMILESNCCCCCCCNC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C17H23BrN4O/c18-14-8-6-13(7-9-14)15-12-16(22-21-15)17(23)20-11-5-3-1-2-4-10-19/h6-9,12H,1-5,10-11,19H2,(H,20,23)(H,21,22)
InChIKeyPZKOQDQCTKVSPQ-UHFFFAOYSA-N
XLogP3.48
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.30
LogP ≤ 53.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide?
The IUPAC name of N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide (CID 170459472) is N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide is NCCCCCCCNC(=O)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide?
The InChIKey is PZKOQDQCTKVSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O/c18-14-8-6-13(7-9-14)15-12-16(22-21-15)17(23)20-11-5-3-1-2-4-10-19/h6-9,12H,1-5,10-11,19H2,(H,20,23)(H,21,22).
What are the key properties of N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide?
N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide has a molecular weight of 379.30 g/mol, XLogP of 3.48, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-aminoheptyl)-3-(4-bromophenyl)-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 170459472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).