methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate

C23H22FN3O4 — CID 86897726

IUPACmethyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2(c3ccc(F)cc3)CCOCC2)n(-c2ccccc2)n1
InChIInChI=1S/C23H22FN3O4/c1-30-22(29)19-15-20(27(26-19)18-5-3-2-4-6-18)21(28)25-23(11-13-31-14-12-23)16-7-9-17(24)10-8-16/h2-10,15H,11-14H2,1H3,(H,25,28)
InChIKeyWLZNRHGXDCWDBL-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.23
Rot. Bonds5

About methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate

methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate (PubChem CID 86897726) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate
PubChem CID86897726
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Namemethyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(C(=O)NC2(c3ccc(F)cc3)CCOCC2)n(-c2ccccc2)n1
InChIInChI=1S/C23H22FN3O4/c1-30-22(29)19-15-20(27(26-19)18-5-3-2-4-6-18)21(28)25-23(11-13-31-14-12-23)16-7-9-17(24)10-8-16/h2-10,15H,11-14H2,1H3,(H,25,28)
InChIKeyWLZNRHGXDCWDBL-UHFFFAOYSA-N
XLogP3.23
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(4-fluorophenyl)pyrazole-3,5-dicarboxylate
CID 11140407
methyl 5-[4-(4-fluorophenyl)-1,4-diazepane-1-carbonyl]-1-phenylpyrazole-3-carboxylate
CID 86887802
methyl 1-phenyl-5-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]carbamoyl]pyrazole-3-carboxylate
CID 86971030
1-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]isoquinoline-3-carboxamide
CID 86897720
methyl 5-[[(2S)-5-oxopyrrolidin-2-yl]methylcarbamoyl]-1-phenylpyrazole-3-carboxylate
CID 95327366
2-methyl-N-(4-phenyloxan-4-yl)pyrazole-3-carboxamide
CID 131934351
methyl 5-[[(1R)-1-[(2S)-oxolan-2-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylate
CID 95142378
methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088151
ethane;methyl 5-bromo-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 178088150
(2R)-N-[4-(4-fluorophenyl)oxan-4-yl]-2-pyrrol-1-ylpropanamide
CID 129434086
3-[(3-carbamoyloxolan-3-yl)carbamoyl]-1-phenylpyrazole-5-carboxylic acid
CID 167812983
2-chloro-N-[4-(4-fluorophenyl)oxan-4-yl]acetamide
CID 166403727

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate (CID 86897726) is methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate is COC(=O)c1cc(C(=O)NC2(c3ccc(F)cc3)CCOCC2)n(-c2ccccc2)n1.
What is the InChIKey of methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate?
The InChIKey is WLZNRHGXDCWDBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-30-22(29)19-15-20(27(26-19)18-5-3-2-4-6-18)21(28)25-23(11-13-31-14-12-23)16-7-9-17(24)10-8-16/h2-10,15H,11-14H2,1H3,(H,25,28).
What are the key properties of methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate?
methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-fluorophenyl)oxan-4-yl]carbamoyl]-1-phenylpyrazole-3-carboxylate is sourced from PubChem (CID 86897726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).