2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

C20H18N4O5S — CID 40868787

IUPAC2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCOc1cccc(OCC(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)c1
InChIInChI=1S/C20H18N4O5S/c1-28-15-3-2-4-16(9-15)29-10-19(25)21-20-17-11-30-12-18(17)22-23(20)13-5-7-14(8-6-13)24(26)27/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyBHSIZCPLKZCGGV-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.55
Rot. Bonds7

About 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide

2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (PubChem CID 40868787) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
PubChem CID40868787
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC Name2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
SMILESCOc1cccc(OCC(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)c1
InChIInChI=1S/C20H18N4O5S/c1-28-15-3-2-4-16(9-15)29-10-19(25)21-20-17-11-30-12-18(17)22-23(20)13-5-7-14(8-6-13)24(26)27/h2-9H,10-12H2,1H3,(H,21,25)
InChIKeyBHSIZCPLKZCGGV-UHFFFAOYSA-N
XLogP3.55
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.55
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

2-(3-methoxyphenoxy)-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 7484023
N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3-nitrobenzamide
CID 4145166
N-(2-tert-butyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(3-methoxyphenoxy)acetamide
CID 7200096
2,3-dimethoxy-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4621831
2-(4-nitrophenyl)-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)acetamide
CID 7484062
N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-3,3-diphenylpropanamide
CID 40868798
4-methyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4548984
3-nitro-N-[2-(4-phenoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 4551069
N-[2-(3-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 40868518
(2R)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenylbutanamide
CID 7031825
4-tert-butyl-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3278234
N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-(4-propan-2-ylphenoxy)acetamide
CID 7484044

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The IUPAC name of 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide (CID 40868787) is 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is COc1cccc(OCC(=O)Nc2c3c(nn2-c2ccc([N+](=O)[O-])cc2)CSC3)c1.
What is the InChIKey of 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
The InChIKey is BHSIZCPLKZCGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-28-15-3-2-4-16(9-15)29-10-19(25)21-20-17-11-30-12-18(17)22-23(20)13-5-7-14(8-6-13)24(26)27/h2-9H,10-12H2,1H3,(H,21,25).
What are the key properties of 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide?
2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide has a molecular weight of 426.45 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenoxy)-N-[2-(4-nitrophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide is sourced from PubChem (CID 40868787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).