4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one

C21H28N4O3 — CID 42472943

IUPAC4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(CC(C)C)[nH]n3)CCC2=O)cc1
InChIInChI=1S/C21H28N4O3/c1-15(2)12-17-13-19(23-22-17)21(27)24-9-8-20(26)25(11-10-24)14-16-4-6-18(28-3)7-5-16/h4-7,13,15H,8-12,14H2,1-3H3,(H,22,23)
InChIKeyQSOSZABYWYMUAH-UHFFFAOYSA-N
MW384.48 g/mol
LogP2.49
Rot. Bonds6

About 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one

4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one (PubChem CID 42472943) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one
PubChem CID42472943
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one
SMILESCOc1ccc(CN2CCN(C(=O)c3cc(CC(C)C)[nH]n3)CCC2=O)cc1
InChIInChI=1S/C21H28N4O3/c1-15(2)12-17-13-19(23-22-17)21(27)24-9-8-20(26)25(11-10-24)14-16-4-6-18(28-3)7-5-16/h4-7,13,15H,8-12,14H2,1-3H3,(H,22,23)
InChIKeyQSOSZABYWYMUAH-UHFFFAOYSA-N
XLogP2.49
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1H-indole-2-carbonyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42467254
4-[(4-methoxyphenyl)methyl]-1-(naphthalene-1-carbonyl)-1,4-diazepan-5-one
CID 26346067
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55789875
2-(2-hydroxyethyl)-9-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 72884759
1-[2-(4-chloro-2-methylphenoxy)propanoyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 45218844
4-[(4-methoxyphenyl)methyl]-1-[2-(2-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 26351285
1-(3-cyclopentylpropanoyl)-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26360727
[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 55746589
1-[(2S)-2-cyclopentyl-2-phenylacetyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26336843
1-[(3-methoxyphenyl)methyl]-4-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperazin-2-one
CID 70718784
N-[(4-fluorophenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]piperidine-4-carboxamide
CID 87046269
[(5S)-9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]-[5-(2-methylpropyl)-1H-pyrazol-3-yl]methanone
CID 42290063

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one (CID 42472943) is 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one is COc1ccc(CN2CCN(C(=O)c3cc(CC(C)C)[nH]n3)CCC2=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one?
The InChIKey is QSOSZABYWYMUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15(2)12-17-13-19(23-22-17)21(27)24-9-8-20(26)25(11-10-24)14-16-4-6-18(28-3)7-5-16/h4-7,13,15H,8-12,14H2,1-3H3,(H,22,23).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one?
4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one has a molecular weight of 384.48 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-1-[5-(2-methylpropyl)-1H-pyrazole-3-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42472943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).