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

C21H28ClN5O2 — CID 59174008

IUPAC5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide
SMILESCC(=O)N1CCCN(CCCCC(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C21H28ClN5O2/c1-16(28)27-12-4-11-26(13-14-27)10-3-2-5-21(29)23-20-15-19(24-25-20)17-6-8-18(22)9-7-17/h6-9,15H,2-5,10-14H2,1H3,(H2,23,24,25,29)
InChIKeyBFDRMRORNCWFJP-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.39
Rot. Bonds7

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

5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide (PubChem CID 59174008) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide.

Molecular Properties

Compound Name5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide
PubChem CID59174008
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide
SMILESCC(=O)N1CCCN(CCCCC(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)CC1
InChIInChI=1S/C21H28ClN5O2/c1-16(28)27-12-4-11-26(13-14-27)10-3-2-5-21(29)23-20-15-19(24-25-20)17-6-8-18(22)9-7-17/h6-9,15H,2-5,10-14H2,1H3,(H2,23,24,25,29)
InChIKeyBFDRMRORNCWFJP-UHFFFAOYSA-N
XLogP3.39
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(2-chlorophenyl)-1H-pyrazol-3-yl]pentanamide
CID 59173992
5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pentanamide
CID 59173863
4-(azetidin-1-yl)-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
CID 24998675
N-[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 25029711
N-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
CID 59173834
4-pyrrolidin-1-yl-N-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]butanamide
CID 59173832
N-[5-(5-chloro-2-methylphenyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 59173771
N-[5-(4-propan-2-yloxyphenyl)-1H-pyrazol-3-yl]-4-pyrrolidin-1-ylbutanamide
CID 59174009
N-[5-(2,4-dichlorophenyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 59173824
N-[5-(1H-indol-6-yl)-1H-pyrazol-3-yl]-5-piperidin-1-ylpentanamide
CID 59173884
N-[5-(3-chloro-2-methylphenyl)-1H-pyrazol-3-yl]-4-piperidin-1-ylbutanamide
CID 59173854
N-[4-(3-acetamidophenyl)phenyl]-5-(4-acetyl-1,4-diazepan-1-yl)pentanamide
CID 59840247

Frequently Asked Questions

What is the IUPAC name of 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide?
The IUPAC name of 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide (CID 59174008) is 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide.
What is the SMILES notation for 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide?
The canonical SMILES for 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide is CC(=O)N1CCCN(CCCCC(=O)Nc2cc(-c3ccc(Cl)cc3)[nH]n2)CC1.
What is the InChIKey of 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide?
The InChIKey is BFDRMRORNCWFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-16(28)27-12-4-11-26(13-14-27)10-3-2-5-21(29)23-20-15-19(24-25-20)17-6-8-18(22)9-7-17/h6-9,15H,2-5,10-14H2,1H3,(H2,23,24,25,29).
What are the key properties of 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide?
5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide has a molecular weight of 417.94 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-acetyl-1,4-diazepan-1-yl)-N-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]pentanamide is sourced from PubChem (CID 59174008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).