1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide

C31H35N5O2 — CID 166628219

IUPAC1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCc2ccccc2/N=N/c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIInChI=1S/C31H35N5O2/c1-24-29(35-36(22-11-4-12-23-37)30(24)26-15-5-2-6-16-26)31(38)32-21-13-17-25-14-9-10-20-28(25)34-33-27-18-7-3-8-19-27/h2-3,5-10,14-16,18-20,37H,4,11-13,17,21-23H2,1H3,(H,32,38)/b34-33+
InChIKeyUJOISIRZWRDCQB-JEIPZWNWSA-N
MW509.65 g/mol
LogP6.80
Rot. Bonds13

About 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide

1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide (PubChem CID 166628219) has the molecular formula C31H35N5O2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide
PubChem CID166628219
Molecular FormulaC31H35N5O2
Molecular Weight509.65 g/mol
Exact Mass509.28
IUPAC Name1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide
SMILESCc1c(C(=O)NCCCc2ccccc2/N=N/c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIInChI=1S/C31H35N5O2/c1-24-29(35-36(22-11-4-12-23-37)30(24)26-15-5-2-6-16-26)31(38)32-21-13-17-25-14-9-10-20-28(25)34-33-27-18-7-3-8-19-27/h2-3,5-10,14-16,18-20,37H,4,11-13,17,21-23H2,1H3,(H,32,38)/b34-33+
InChIKeyUJOISIRZWRDCQB-JEIPZWNWSA-N
XLogP6.80
TPSA91.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide (CID 166628219) is 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide is Cc1c(C(=O)NCCCc2ccccc2/N=N/c2ccccc2)nn(CCCCCO)c1-c1ccccc1.
What is the InChIKey of 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide?
The InChIKey is UJOISIRZWRDCQB-JEIPZWNWSA-N. The full InChI is InChI=1S/C31H35N5O2/c1-24-29(35-36(22-11-4-12-23-37)30(24)26-15-5-2-6-16-26)31(38)32-21-13-17-25-14-9-10-20-28(25)34-33-27-18-7-3-8-19-27/h2-3,5-10,14-16,18-20,37H,4,11-13,17,21-23H2,1H3,(H,32,38)/b34-33+.
What are the key properties of 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide?
1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 6.80, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxypentyl)-4-methyl-5-phenyl-N-[3-(2-phenyldiazenylphenyl)propyl]pyrazole-3-carboxamide is sourced from PubChem (CID 166628219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).