1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one

C22H21FN4O2 — CID 126801090

IUPAC1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
SMILESCc1cc(C(=O)N2CCNC(=O)CC2c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2/c1-15-13-19(25-27(15)18-9-7-17(23)8-10-18)22(29)26-12-11-24-21(28)14-20(26)16-5-3-2-4-6-16/h2-10,13,20H,11-12,14H2,1H3,(H,24,28)
InChIKeyDMHGJAXREXPYLJ-UHFFFAOYSA-N
MW392.43 g/mol
LogP3.02
Rot. Bonds3

About 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one

1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one (PubChem CID 126801090) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
PubChem CID126801090
Molecular FormulaC22H21FN4O2
Molecular Weight392.43 g/mol
Exact Mass392.16
IUPAC Name1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
SMILESCc1cc(C(=O)N2CCNC(=O)CC2c2ccccc2)nn1-c1ccc(F)cc1
InChIInChI=1S/C22H21FN4O2/c1-15-13-19(25-27(15)18-9-7-17(23)8-10-18)22(29)26-12-11-24-21(28)14-20(26)16-5-3-2-4-6-16/h2-10,13,20H,11-12,14H2,1H3,(H,24,28)
InChIKeyDMHGJAXREXPYLJ-UHFFFAOYSA-N
XLogP3.02
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one?
The IUPAC name of 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one (CID 126801090) is 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one is Cc1cc(C(=O)N2CCNC(=O)CC2c2ccccc2)nn1-c1ccc(F)cc1.
What is the InChIKey of 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one?
The InChIKey is DMHGJAXREXPYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-15-13-19(25-27(15)18-9-7-17(23)8-10-18)22(29)26-12-11-24-21(28)14-20(26)16-5-3-2-4-6-16/h2-10,13,20H,11-12,14H2,1H3,(H,24,28).
What are the key properties of 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one?
1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one has a molecular weight of 392.43 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one is sourced from PubChem (CID 126801090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).