4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

C21H21N5O4S — CID 43013777

IUPAC4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCCc1ccc(Cn2nccc2NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O4S/c1-2-14-3-5-15(6-4-14)12-25-19(9-10-23-25)24-20(27)13-31-18-8-7-16(21(22)28)11-17(18)26(29)30/h3-11H,2,12-13H2,1H3,(H2,22,28)(H,24,27)
InChIKeyFPNWPMVVWHUADH-UHFFFAOYSA-N
MW439.50 g/mol
LogP3.23
Rot. Bonds9

About 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide

4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (PubChem CID 43013777) has the molecular formula C21H21N5O4S and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
PubChem CID43013777
Molecular FormulaC21H21N5O4S
Molecular Weight439.50 g/mol
Exact Mass439.13
IUPAC Name4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide
SMILESCCc1ccc(Cn2nccc2NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C21H21N5O4S/c1-2-14-3-5-15(6-4-14)12-25-19(9-10-23-25)24-20(27)13-31-18-8-7-16(21(22)28)11-17(18)26(29)30/h3-11H,2,12-13H2,1H3,(H2,22,28)(H,24,27)
InChIKeyFPNWPMVVWHUADH-UHFFFAOYSA-N
XLogP3.23
TPSA133.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.50
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The IUPAC name of 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide (CID 43013777) is 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide.
What is the SMILES notation for 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The canonical SMILES for 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is CCc1ccc(Cn2nccc2NC(=O)CSc2ccc(C(N)=O)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
The InChIKey is FPNWPMVVWHUADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S/c1-2-14-3-5-15(6-4-14)12-25-19(9-10-23-25)24-20(27)13-31-18-8-7-16(21(22)28)11-17(18)26(29)30/h3-11H,2,12-13H2,1H3,(H2,22,28)(H,24,27).
What are the key properties of 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide?
4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide has a molecular weight of 439.50 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[(4-ethylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]sulfanyl-3-nitrobenzamide is sourced from PubChem (CID 43013777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).