(2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

C24H18N4O3S — CID 46425726

IUPAC(2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cnn1-c1ccccn1
InChIInChI=1S/C24H18N4O3S/c1-16-17(14-26-28(16)22-12-6-7-13-25-22)24(30)31-15-23(29)27-18-8-2-4-10-20(18)32-21-11-5-3-9-19(21)27/h2-14H,15H2,1H3
InChIKeySMRCJICCIUNTDM-UHFFFAOYSA-N
MW442.50 g/mol
LogP4.56
Rot. Bonds4

About (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate

(2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46425726) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
PubChem CID46425726
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name(2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cnn1-c1ccccn1
InChIInChI=1S/C24H18N4O3S/c1-16-17(14-26-28(16)22-12-6-7-13-25-22)24(30)31-15-23(29)27-18-8-2-4-10-20(18)32-21-11-5-3-9-19(21)27/h2-14H,15H2,1H3
InChIKeySMRCJICCIUNTDM-UHFFFAOYSA-N
XLogP4.56
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629523
[2-(4-chloroanilino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641337
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 46425848
[2-(naphthalen-1-ylamino)-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641236
5-methyl-1-pyridin-2-ylpyrazole-4-carbohydrazide
CID 10998462
(2-oxo-2-phenothiazin-10-ylethyl) 2-ethoxybenzoate
CID 8607701
(2-oxo-2-phenothiazin-10-ylethyl) 2-methoxybenzoate
CID 2586236
[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55629618
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55641393
(2-oxo-2-phenothiazin-10-ylethyl) 2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxylate
CID 27748673
(2-oxo-2-piperidin-1-ylethyl) 5-ethyl-1-pyridin-2-ylpyrazole-4-carboxylate
CID 55648945
(2-oxo-2-phenothiazin-10-ylethyl) 4-(4-methylphenyl)benzoate
CID 23765646

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The IUPAC name of (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46425726) is (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The canonical SMILES for (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is Cc1c(C(=O)OCC(=O)N2c3ccccc3Sc3ccccc32)cnn1-c1ccccn1.
What is the InChIKey of (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
The InChIKey is SMRCJICCIUNTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c1-16-17(14-26-28(16)22-12-6-7-13-25-22)24(30)31-15-23(29)27-18-8-2-4-10-20(18)32-21-11-5-3-9-19(21)27/h2-14H,15H2,1H3.
What are the key properties of (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate?
(2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 442.50 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-phenothiazin-10-ylethyl) 5-methyl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46425726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).