N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide

C14H15ClN4O5S — CID 17253439

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])c(OC)cc1Cl
InChIInChI=1S/C14H15ClN4O5S/c1-7-13(19(21)22)14(18-17-7)25-6-12(20)16-9-5-10(23-2)8(15)4-11(9)24-3/h4-5H,6H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyMZJUPFPAWGTBCP-UHFFFAOYSA-N
MW386.82 g/mol
LogP3.03
Rot. Bonds7

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide (PubChem CID 17253439) has the molecular formula C14H15ClN4O5S and a molecular weight of 386.82 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide
PubChem CID17253439
Molecular FormulaC14H15ClN4O5S
Molecular Weight386.82 g/mol
Exact Mass386.05
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide
SMILESCOc1cc(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])c(OC)cc1Cl
InChIInChI=1S/C14H15ClN4O5S/c1-7-13(19(21)22)14(18-17-7)25-6-12(20)16-9-5-10(23-2)8(15)4-11(9)24-3/h4-5H,6H2,1-3H3,(H,16,20)(H,17,18)
InChIKeyMZJUPFPAWGTBCP-UHFFFAOYSA-N
XLogP3.03
TPSA119.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.82
LogP ≤ 53.03
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 N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide (CID 17253439) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide is COc1cc(NC(=O)CSc2n[nH]c(C)c2[N+](=O)[O-])c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide?
The InChIKey is MZJUPFPAWGTBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O5S/c1-7-13(19(21)22)14(18-17-7)25-6-12(20)16-9-5-10(23-2)8(15)4-11(9)24-3/h4-5H,6H2,1-3H3,(H,16,20)(H,17,18).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide has a molecular weight of 386.82 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 17253439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).