1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one

C18H24N4O — CID 42169864

IUPAC1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(Cc2cn[nH]c2-c2ccccc2)CCC1=O
InChIInChI=1S/C18H24N4O/c1-2-9-22-12-11-21(10-8-17(22)23)14-16-13-19-20-18(16)15-6-4-3-5-7-15/h3-7,13H,2,8-12,14H2,1H3,(H,19,20)
InChIKeyICZMFSLIYXHQJG-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.52
Rot. Bonds5

About 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one

1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one (PubChem CID 42169864) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one
PubChem CID42169864
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(Cc2cn[nH]c2-c2ccccc2)CCC1=O
InChIInChI=1S/C18H24N4O/c1-2-9-22-12-11-21(10-8-17(22)23)14-16-13-19-20-18(16)15-6-4-3-5-7-15/h3-7,13H,2,8-12,14H2,1H3,(H,19,20)
InChIKeyICZMFSLIYXHQJG-UHFFFAOYSA-N
XLogP2.52
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)methyl]-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4-diazepan-5-one
CID 26352505
1'-[(5-phenyl-1H-pyrazol-4-yl)methyl]-5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]
CID 72934730
1-[2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]ethyl]azepan-2-one
CID 154775293
1-methyl-3-(2-phenylethyl)-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26136085
1-[(2S)-2-[(5-phenyl-1H-pyrazol-4-yl)methylamino]propyl]pyrrolidin-2-one
CID 94184899
2-[4-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 110882554
2-[4-[[5-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl]piperazin-1-yl]acetic acid
CID 135113599
N-methyl-5-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carboxamide
CID 74238727
methyl 1-ethoxy-2-oxo-8-[(5-phenyl-1H-pyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decane-4-carboxylate
CID 56852137
1H-imidazol-2-yl-[1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 167890120
[4-(3-phenylpropyl)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl]methanol
CID 42513645
2,2-dimethyl-N-[[(3R)-1-[(5-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methyl]propanamide
CID 95193385

Frequently Asked Questions

What is the IUPAC name of 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one (CID 42169864) is 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one is CCCN1CCN(Cc2cn[nH]c2-c2ccccc2)CCC1=O.
What is the InChIKey of 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one?
The InChIKey is ICZMFSLIYXHQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O/c1-2-9-22-12-11-21(10-8-17(22)23)14-16-13-19-20-18(16)15-6-4-3-5-7-15/h3-7,13H,2,8-12,14H2,1H3,(H,19,20).
What are the key properties of 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one?
1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one has a molecular weight of 312.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-phenyl-1H-pyrazol-4-yl)methyl]-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 42169864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).