1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone

C22H23FN4O — CID 87030114

IUPAC1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O/c23-19-7-9-20(10-8-19)25-11-4-12-26(14-13-25)22(28)15-18-16-24-27(17-18)21-5-2-1-3-6-21/h1-3,5-10,16-17H,4,11-15H2
InChIKeySJICXORUYFDIGB-UHFFFAOYSA-N
MW378.45 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone

1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone (PubChem CID 87030114) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
PubChem CID87030114
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone
SMILESO=C(Cc1cnn(-c2ccccc2)c1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H23FN4O/c23-19-7-9-20(10-8-19)25-11-4-12-26(14-13-25)22(28)15-18-16-24-27(17-18)21-5-2-1-3-6-21/h1-3,5-10,16-17H,4,11-15H2
InChIKeySJICXORUYFDIGB-UHFFFAOYSA-N
XLogP3.29
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-phenylpyrazol-4-yl)-1-piperazin-1-ylethanone
CID 119400257
1-(4-benzylpiperazin-1-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 16620987
1-(4-phenyl-1,4-diazepan-1-yl)-2-pyridin-4-ylethanone
CID 91781163
2-(1-phenylpyrazol-4-yl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 18152355
2-(1-ethylindol-3-yl)-1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 86874234
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-4-ylethanone
CID 110697261
2-(4-aminophenyl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone;dihydrochloride
CID 119860765
2-(4-fluorophenyl)-1-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepan-1-yl]ethanone
CID 110798689
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804359
(3S,4S)-1-[2-(1-phenylpyrazol-4-yl)acetyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951779
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(1-phenylpyrazol-4-yl)ethanone
CID 119635103
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]ethanone
CID 87015706

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone (CID 87030114) is 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone is O=C(Cc1cnn(-c2ccccc2)c1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
The InChIKey is SJICXORUYFDIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c23-19-7-9-20(10-8-19)25-11-4-12-26(14-13-25)22(28)15-18-16-24-27(17-18)21-5-2-1-3-6-21/h1-3,5-10,16-17H,4,11-15H2.
What are the key properties of 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone?
1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone has a molecular weight of 378.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-(1-phenylpyrazol-4-yl)ethanone is sourced from PubChem (CID 87030114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).