1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone

C18H23FN4O — CID 119416222

IUPAC1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2CCCNCC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H23FN4O/c1-13(2)17-16(18(24)22-10-3-8-20-9-11-22)12-21-23(17)15-6-4-14(19)5-7-15/h4-7,12-13,20H,3,8-11H2,1-2H3
InChIKeyWBABDJCPBLCHQI-UHFFFAOYSA-N
MW330.41 g/mol
LogP2.57
Rot. Bonds3

About 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone

1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone (PubChem CID 119416222) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone.

Molecular Properties

Compound Name1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
PubChem CID119416222
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone
SMILESCC(C)c1c(C(=O)N2CCCNCC2)cnn1-c1ccc(F)cc1
InChIInChI=1S/C18H23FN4O/c1-13(2)17-16(18(24)22-10-3-8-20-9-11-22)12-21-23(17)15-6-4-14(19)5-7-15/h4-7,12-13,20H,3,8-11H2,1-2H3
InChIKeyWBABDJCPBLCHQI-UHFFFAOYSA-N
XLogP2.57
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
The IUPAC name of 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone (CID 119416222) is 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone.
What is the SMILES notation for 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
The canonical SMILES for 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone is CC(C)c1c(C(=O)N2CCCNCC2)cnn1-c1ccc(F)cc1.
What is the InChIKey of 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
The InChIKey is WBABDJCPBLCHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-13(2)17-16(18(24)22-10-3-8-20-9-11-22)12-21-23(17)15-6-4-14(19)5-7-15/h4-7,12-13,20H,3,8-11H2,1-2H3.
What are the key properties of 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone?
1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone has a molecular weight of 330.41 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepan-1-yl-[1-(4-fluorophenyl)-5-propan-2-ylpyrazol-4-yl]methanone is sourced from PubChem (CID 119416222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).