methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate

C22H24N4O4S — CID 59649845

IUPACmethyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate
SMILESCCc1nn(-c2ccccc2OC)c(Nc2ccc(OC)cc2C(=O)OC)c1C(N)=S
InChIInChI=1S/C22H24N4O4S/c1-5-15-19(20(23)31)21(26(25-15)17-8-6-7-9-18(17)29-3)24-16-11-10-13(28-2)12-14(16)22(27)30-4/h6-12,24H,5H2,1-4H3,(H2,23,31)
InChIKeyPZXFRPREORFNQA-UHFFFAOYSA-N
MW440.53 g/mol
LogP3.62
Rot. Bonds8

About methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate

methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate (PubChem CID 59649845) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate
PubChem CID59649845
Molecular FormulaC22H24N4O4S
Molecular Weight440.53 g/mol
Exact Mass440.15
IUPAC Namemethyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate
SMILESCCc1nn(-c2ccccc2OC)c(Nc2ccc(OC)cc2C(=O)OC)c1C(N)=S
InChIInChI=1S/C22H24N4O4S/c1-5-15-19(20(23)31)21(26(25-15)17-8-6-7-9-18(17)29-3)24-16-11-10-13(28-2)12-14(16)22(27)30-4/h6-12,24H,5H2,1-4H3,(H2,23,31)
InChIKeyPZXFRPREORFNQA-UHFFFAOYSA-N
XLogP3.62
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate?
The IUPAC name of methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate (CID 59649845) is methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate.
What is the SMILES notation for methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate?
The canonical SMILES for methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate is CCc1nn(-c2ccccc2OC)c(Nc2ccc(OC)cc2C(=O)OC)c1C(N)=S.
What is the InChIKey of methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate?
The InChIKey is PZXFRPREORFNQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-5-15-19(20(23)31)21(26(25-15)17-8-6-7-9-18(17)29-3)24-16-11-10-13(28-2)12-14(16)22(27)30-4/h6-12,24H,5H2,1-4H3,(H2,23,31).
What are the key properties of methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate?
methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate has a molecular weight of 440.53 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-carbamothioyl-3-ethyl-1-(2-methoxyphenyl)pyrazol-5-yl]amino]-5-methoxybenzoate is sourced from PubChem (CID 59649845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).