6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide

C23H33N5O3 — CID 67274463

IUPAC6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCCCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1
InChIInChI=1S/C23H33N5O3/c1-18(29)28-14-6-13-27(15-16-28)12-5-3-4-7-23(30)24-22-17-21(25-26-22)19-8-10-20(31-2)11-9-19/h8-11,17H,3-7,12-16H2,1-2H3,(H2,24,25,26,30)
InChIKeyUOQVYOAAKMRFAF-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.14
Rot. Bonds9

About 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide

6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide (PubChem CID 67274463) has the molecular formula C23H33N5O3 and a molecular weight of 427.55 g/mol. Its IUPAC name is 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide.

Molecular Properties

Compound Name6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide
PubChem CID67274463
Molecular FormulaC23H33N5O3
Molecular Weight427.55 g/mol
Exact Mass427.26
IUPAC Name6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCCCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1
InChIInChI=1S/C23H33N5O3/c1-18(29)28-14-6-13-27(15-16-28)12-5-3-4-7-23(30)24-22-17-21(25-26-22)19-8-10-20(31-2)11-9-19/h8-11,17H,3-7,12-16H2,1-2H3,(H2,24,25,26,30)
InChIKeyUOQVYOAAKMRFAF-UHFFFAOYSA-N
XLogP3.14
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
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 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide?
The IUPAC name of 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide (CID 67274463) is 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide.
What is the SMILES notation for 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide?
The canonical SMILES for 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide is COc1ccc(-c2cc(NC(=O)CCCCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1.
What is the InChIKey of 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide?
The InChIKey is UOQVYOAAKMRFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3/c1-18(29)28-14-6-13-27(15-16-28)12-5-3-4-7-23(30)24-22-17-21(25-26-22)19-8-10-20(31-2)11-9-19/h8-11,17H,3-7,12-16H2,1-2H3,(H2,24,25,26,30).
What are the key properties of 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide?
6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide has a molecular weight of 427.55 g/mol, XLogP of 3.14, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]hexanamide is sourced from PubChem (CID 67274463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).