N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane

C21H26N4O4S — CID 142292081

IUPACN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane
SMILESCCOc1cc(CNc2cccc(-n3cccn3)c2[N+](=O)[O-])ccc1OC.CSC
InChIInChI=1S/C19H20N4O4.C2H6S/c1-3-27-18-12-14(8-9-17(18)26-2)13-20-15-6-4-7-16(19(15)23(24)25)22-11-5-10-21-22;1-3-2/h4-12,20H,3,13H2,1-2H3;1-2H3
InChIKeyQMZOGZQVDMAXSD-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.78
Rot. Bonds8

About N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane (PubChem CID 142292081) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane.

Molecular Properties

Compound NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane
PubChem CID142292081
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane
SMILESCCOc1cc(CNc2cccc(-n3cccn3)c2[N+](=O)[O-])ccc1OC.CSC
InChIInChI=1S/C19H20N4O4.C2H6S/c1-3-27-18-12-14(8-9-17(18)26-2)13-20-15-6-4-7-16(19(15)23(24)25)22-11-5-10-21-22;1-3-2/h4-12,20H,3,13H2,1-2H3;1-2H3
InChIKeyQMZOGZQVDMAXSD-UHFFFAOYSA-N
XLogP4.78
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-(1,3-thiazol-2-yl)aniline
CID 142292070
N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-nitroaniline
CID 142292020
2-chloro-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4-nitroaniline
CID 78885729
3-ethoxy-N-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-nitroaniline
CID 133468719
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-methylaniline
CID 900370
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 142291935
N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-methoxyaniline
CID 28612218
N-[(3-methylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43705696
N-[(3,4-dimethylphenyl)methyl]-2-pyrazol-1-ylaniline
CID 43784031
3-fluoro-2-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 60579307
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 133393380

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane?
The IUPAC name of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane (CID 142292081) is N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane.
What is the SMILES notation for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane?
The canonical SMILES for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane is CCOc1cc(CNc2cccc(-n3cccn3)c2[N+](=O)[O-])ccc1OC.CSC.
What is the InChIKey of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane?
The InChIKey is QMZOGZQVDMAXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4.C2H6S/c1-3-27-18-12-14(8-9-17(18)26-2)13-20-15-6-4-7-16(19(15)23(24)25)22-11-5-10-21-22;1-3-2/h4-12,20H,3,13H2,1-2H3;1-2H3.
What are the key properties of N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane?
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane has a molecular weight of 430.53 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-4-methoxyphenyl)methyl]-2-nitro-3-pyrazol-1-ylaniline;methylsulfanylmethane is sourced from PubChem (CID 142292081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).