methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate

C23H23FN4O3 — CID 86887802

IUPACmethyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C23H23FN4O3/c1-31-23(30)20-16-21(28(25-20)19-6-3-2-4-7-19)22(29)27-13-5-12-26(14-15-27)18-10-8-17(24)9-11-18/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyGHBBMXJIDKBLPZ-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.15
Rot. Bonds4

About methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate

methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 86887802) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate
PubChem CID86887802
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Namemethyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)n(-c2ccccc2)n1
InChIInChI=1S/C23H23FN4O3/c1-31-23(30)20-16-21(28(25-20)19-6-3-2-4-7-19)22(29)27-13-5-12-26(14-15-27)18-10-8-17(24)9-11-18/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyGHBBMXJIDKBLPZ-UHFFFAOYSA-N
XLogP3.15
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
[4-(4-methoxyphenyl)piperazin-1-yl]-(5-methyl-2-phenylpyrazol-3-yl)methanone
CID 10090944
methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate
CID 86897726
3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-6-methyl-1-phenylpyridazin-4-one
CID 8967321
(3-cyclopropyl-1-phenylpyrazol-5-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 9327914
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3434426
methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
[4-(4-fluorophenyl)piperazin-1-yl]-[5-methyl-2-(4-methylsulfonylphenyl)pyrazol-3-yl]methanone
CID 91168556
methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate
CID 86971030
[1-(4-fluorophenyl)-3-phenylpyrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 3341823
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methyl-1-phenylpyrazol-4-yl)methanone
CID 90602016

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate (CID 86887802) is methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate is COC(=O)c1cc(C(=O)N2CCCN(c3ccc(F)cc3)CC2)n(-c2ccccc2)n1.
What is the InChIKey of methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is GHBBMXJIDKBLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c1-31-23(30)20-16-21(28(25-20)19-6-3-2-4-7-19)22(29)27-13-5-12-26(14-15-27)18-10-8-17(24)9-11-18/h2-4,6-11,16H,5,12-15H2,1H3.
What are the key properties of methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate?
methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 422.46 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 86887802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).