ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

C21H21N5O3S — CID 2740999

IUPACethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2NC(=S)NC(=O)c2ccccc2)c1C
InChIInChI=1S/C21H21N5O3S/c1-4-29-20(28)17-13(2)25-26(14(17)3)18-16(11-8-12-22-18)23-21(30)24-19(27)15-9-6-5-7-10-15/h5-12H,4H2,1-3H3,(H2,23,24,27,30)
InChIKeyCGQXPURLAWVQIU-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.19
Rot. Bonds5

About ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate

ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (PubChem CID 2740999) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
PubChem CID2740999
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Nameethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(-c2ncccc2NC(=S)NC(=O)c2ccccc2)c1C
InChIInChI=1S/C21H21N5O3S/c1-4-29-20(28)17-13(2)25-26(14(17)3)18-16(11-8-12-22-18)23-21(30)24-19(27)15-9-6-5-7-10-15/h5-12H,4H2,1-3H3,(H2,23,24,27,30)
InChIKeyCGQXPURLAWVQIU-UHFFFAOYSA-N
XLogP3.19
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate (CID 2740999) is ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(-c2ncccc2NC(=S)NC(=O)c2ccccc2)c1C.
What is the InChIKey of ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
The InChIKey is CGQXPURLAWVQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-4-29-20(28)17-13(2)25-26(14(17)3)18-16(11-8-12-22-18)23-21(30)24-19(27)15-9-6-5-7-10-15/h5-12H,4H2,1-3H3,(H2,23,24,27,30).
What are the key properties of ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate?
ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate has a molecular weight of 423.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(benzoylcarbamothioylamino)-2-pyridinyl]-3,5-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 2740999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).