ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate

C25H18FN3O3S — CID 102101429

IUPACethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)cc1C(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C25H18FN3O3S/c1-2-32-25(31)23-18(14-29(28-23)17-10-8-16(26)9-11-17)24(30)15-7-12-22-20(13-15)27-19-5-3-4-6-21(19)33-22/h3-14,27H,2H2,1H3
InChIKeyDAYYULASMCBARD-UHFFFAOYSA-N
MW459.50 g/mol
LogP5.63
Rot. Bonds5

About ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate

ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate (PubChem CID 102101429) has the molecular formula C25H18FN3O3S and a molecular weight of 459.50 g/mol. Its IUPAC name is ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate
PubChem CID102101429
Molecular FormulaC25H18FN3O3S
Molecular Weight459.50 g/mol
Exact Mass459.11
IUPAC Nameethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(F)cc2)cc1C(=O)c1ccc2c(c1)Nc1ccccc1S2
InChIInChI=1S/C25H18FN3O3S/c1-2-32-25(31)23-18(14-29(28-23)17-10-8-16(26)9-11-17)24(30)15-7-12-22-20(13-15)27-19-5-3-4-6-21(19)33-22/h3-14,27H,2H2,1H3
InChIKeyDAYYULASMCBARD-UHFFFAOYSA-N
XLogP5.63
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.50
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate (CID 102101429) is ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc(F)cc2)cc1C(=O)c1ccc2c(c1)Nc1ccccc1S2.
What is the InChIKey of ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate?
The InChIKey is DAYYULASMCBARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN3O3S/c1-2-32-25(31)23-18(14-29(28-23)17-10-8-16(26)9-11-17)24(30)15-7-12-22-20(13-15)27-19-5-3-4-6-21(19)33-22/h3-14,27H,2H2,1H3.
What are the key properties of ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate?
ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate has a molecular weight of 459.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-fluorophenyl)-4-(10H-phenothiazine-2-carbonyl)pyrazole-3-carboxylate is sourced from PubChem (CID 102101429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).