4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide

C14H13F3N4O5 — CID 19340733

IUPAC4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13F3N4O5/c1-25-12-3-2-9(4-11(12)21(23)24)13(22)19-10-5-18-20(6-10)8-26-7-14(15,16)17/h2-6H,7-8H2,1H3,(H,19,22)
InChIKeyAEAKGQYDLBFICY-UHFFFAOYSA-N
MW374.28 g/mol
LogP2.59
Rot. Bonds7

About 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide

4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (PubChem CID 19340733) has the molecular formula C14H13F3N4O5 and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
PubChem CID19340733
Molecular FormulaC14H13F3N4O5
Molecular Weight374.28 g/mol
Exact Mass374.08
IUPAC Name4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H13F3N4O5/c1-25-12-3-2-9(4-11(12)21(23)24)13(22)19-10-5-18-20(6-10)8-26-7-14(15,16)17/h2-6H,7-8H2,1H3,(H,19,22)
InChIKeyAEAKGQYDLBFICY-UHFFFAOYSA-N
XLogP2.59
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.28
LogP ≤ 52.59
H-Bond Donors ≤ 51
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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Related Compounds

3,5-dinitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340710
3-[(2-methoxyphenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340742
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-methoxy-3-nitrobenzamide
CID 19410376
4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
CID 19340667
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340739
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340779
N-[3-(4-chloropyrazol-1-yl)propyl]-4-methoxy-3-nitrobenzamide
CID 19330272
1-ethyl-3-methyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-4-carboxamide
CID 19474461
4-methoxy-3-nitro-N-[2-(4-nitropyrazol-1-yl)ethyl]benzamide
CID 19574736
3-[(2-chlorophenoxy)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340714
3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340747
N-[1-(methoxymethyl)pyrazol-4-yl]-4-nitrobenzamide
CID 19411100

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The IUPAC name of 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide (CID 19340733) is 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide.
What is the SMILES notation for 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The canonical SMILES for 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is COc1ccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
The InChIKey is AEAKGQYDLBFICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N4O5/c1-25-12-3-2-9(4-11(12)21(23)24)13(22)19-10-5-18-20(6-10)8-26-7-14(15,16)17/h2-6H,7-8H2,1H3,(H,19,22).
What are the key properties of 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide?
4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide has a molecular weight of 374.28 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-nitro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide is sourced from PubChem (CID 19340733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).