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

C22H31N5O3 — CID 24860582

IUPAC5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1
InChIInChI=1S/C22H31N5O3/c1-17(28)27-13-5-12-26(14-15-27)11-4-3-6-22(29)23-21-16-20(24-25-21)18-7-9-19(30-2)10-8-18/h7-10,16H,3-6,11-15H2,1-2H3,(H2,23,24,25,29)
InChIKeyLKMWIEHGNOUIAH-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.75
Rot. Bonds8

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

5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide (PubChem CID 24860582) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide.

Molecular Properties

Compound Name5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide
PubChem CID24860582
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide
SMILESCOc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1
InChIInChI=1S/C22H31N5O3/c1-17(28)27-13-5-12-26(14-15-27)11-4-3-6-22(29)23-21-16-20(24-25-21)18-7-9-19(30-2)10-8-18/h7-10,16H,3-6,11-15H2,1-2H3,(H2,23,24,25,29)
InChIKeyLKMWIEHGNOUIAH-UHFFFAOYSA-N
XLogP2.75
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.75
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide?
The IUPAC name of 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide (CID 24860582) is 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide.
What is the SMILES notation for 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide?
The canonical SMILES for 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide is COc1ccc(-c2cc(NC(=O)CCCCN3CCCN(C(C)=O)CC3)n[nH]2)cc1.
What is the InChIKey of 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide?
The InChIKey is LKMWIEHGNOUIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-17(28)27-13-5-12-26(14-15-27)11-4-3-6-22(29)23-21-16-20(24-25-21)18-7-9-19(30-2)10-8-18/h7-10,16H,3-6,11-15H2,1-2H3,(H2,23,24,25,29).
What are the key properties of 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide?
5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide has a molecular weight of 413.52 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]pentanamide is sourced from PubChem (CID 24860582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).