[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone

C15H17FN4O — CID 70758686

IUPAC[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C15H17FN4O/c16-12-2-4-13(5-3-12)19-8-1-9-20(11-10-19)15(21)14-6-7-17-18-14/h2-7H,1,8-11H2,(H,17,18)
InChIKeyOXLMRZMDKDASCL-UHFFFAOYSA-N
MW288.33 g/mol
LogP1.90
Rot. Bonds2

About [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone

[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 70758686) has the molecular formula C15H17FN4O and a molecular weight of 288.33 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID70758686
Molecular FormulaC15H17FN4O
Molecular Weight288.33 g/mol
Exact Mass288.14
IUPAC Name[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESO=C(c1ccn[nH]1)N1CCCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C15H17FN4O/c16-12-2-4-13(5-3-12)19-8-1-9-20(11-10-19)15(21)14-6-7-17-18-14/h2-7H,1,8-11H2,(H,17,18)
InChIKeyOXLMRZMDKDASCL-UHFFFAOYSA-N
XLogP1.90
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-methylphenyl)piperazin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 171622128
[3-[4-(4-fluorophenyl)piperazin-1-yl]azetidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 126892861
(4-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87030189
(3,5-dihydroxyphenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86801395
2-[4-(1H-pyrazole-5-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62823385
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134710595
(4-methylpiperazin-1-yl)-(1H-pyrazol-5-yl)methanone
CID 60779006
(5-fluoro-2-iodophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 86877196
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
1H-pyrazol-5-yl-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 86284090
(2,5-dichlorophenyl)-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methanone
CID 87029906
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone (CID 70758686) is [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone is O=C(c1ccn[nH]1)N1CCCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is OXLMRZMDKDASCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O/c16-12-2-4-13(5-3-12)19-8-1-9-20(11-10-19)15(21)14-6-7-17-18-14/h2-7H,1,8-11H2,(H,17,18).
What are the key properties of [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone?
[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 288.33 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-1,4-diazepan-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 70758686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).