2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline

C19H20N4O3 — CID 133464035

IUPAC2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCOCc1cc([N+](=O)[O-])ccc1NCc1cn(C)nc1-c1ccccc1
InChIInChI=1S/C19H20N4O3/c1-22-12-16(19(21-22)14-6-4-3-5-7-14)11-20-18-9-8-17(23(24)25)10-15(18)13-26-2/h3-10,12,20H,11,13H2,1-2H3
InChIKeyOMSKBQDKPOGRHW-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.75
Rot. Bonds7

About 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline

2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline (PubChem CID 133464035) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
PubChem CID133464035
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
SMILESCOCc1cc([N+](=O)[O-])ccc1NCc1cn(C)nc1-c1ccccc1
InChIInChI=1S/C19H20N4O3/c1-22-12-16(19(21-22)14-6-4-3-5-7-14)11-20-18-9-8-17(23(24)25)10-15(18)13-26-2/h3-10,12,20H,11,13H2,1-2H3
InChIKeyOMSKBQDKPOGRHW-UHFFFAOYSA-N
XLogP3.75
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzenesulfonamide
CID 133449174
N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
CID 133340690
3-chloro-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449211
methyl 3-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-4-nitrobenzoate
CID 133464015
2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
CID 133375365
3-bromo-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5-nitropyridin-2-amine
CID 133449094
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethylsulfonyl)aniline
CID 133449244
4-(difluoromethylsulfonyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-nitroaniline
CID 133449209
2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331294
2-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-5-nitropyridine-3-carboxamide
CID 133449076
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2,6-dinitro-4-(trifluoromethyl)aniline
CID 133449248
6-methyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133449223

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline (CID 133464035) is 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline is COCc1cc([N+](=O)[O-])ccc1NCc1cn(C)nc1-c1ccccc1.
What is the InChIKey of 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is OMSKBQDKPOGRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-22-12-16(19(21-22)14-6-4-3-5-7-14)11-20-18-9-8-17(23(24)25)10-15(18)13-26-2/h3-10,12,20H,11,13H2,1-2H3.
What are the key properties of 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline?
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline has a molecular weight of 352.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 133464035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).