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

C19H20N4O3 — CID 133375365

IUPAC2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
SMILESCOCc1cc([N+](=O)[O-])ccc1NCc1ccccc1-n1ccc(C)n1
InChIInChI=1S/C19H20N4O3/c1-14-9-10-22(21-14)19-6-4-3-5-15(19)12-20-18-8-7-17(23(24)25)11-16(18)13-26-2/h3-11,20H,12-13H2,1-2H3
InChIKeyVMFCMCAAZFIOJM-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.85
Rot. Bonds7

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

2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline (PubChem CID 133375365) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
PubChem CID133375365
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline
SMILESCOCc1cc([N+](=O)[O-])ccc1NCc1ccccc1-n1ccc(C)n1
InChIInChI=1S/C19H20N4O3/c1-14-9-10-22(21-14)19-6-4-3-5-15(19)12-20-18-8-7-17(23(24)25)11-16(18)13-26-2/h3-11,20H,12-13H2,1-2H3
InChIKeyVMFCMCAAZFIOJM-UHFFFAOYSA-N
XLogP3.85
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 ≤ 53.85
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

N-[(2-ethylphenyl)methyl]-2-(methoxymethyl)-4-nitroaniline
CID 133340690
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-2-nitroaniline
CID 133375415
2-(methoxymethyl)-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-4-nitroaniline
CID 133464035
N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-3-methylsulfonyl-2-nitroaniline
CID 133414488
1,3-dimethyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitropyrazol-5-amine
CID 133375375
2-(methoxymethyl)-6-methyl-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]pyrimidin-4-amine
CID 133375431
6-[[2-(3-methylpyrazol-1-yl)phenyl]methylamino]-7-nitro-4H-1,4-benzoxazin-3-one
CID 133375266
2-(methoxymethyl)-N-(2-methyl-2-methylsulfanylpropyl)-4-nitroaniline
CID 133341357
2-(methoxymethyl)-4-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]aniline
CID 133331294
N-[[2-(methoxymethyl)-4-nitrophenyl]methyl]aniline
CID 66836115
N-[2-(methoxymethyl)-4-nitrophenyl]benzenesulfonamide
CID 122158378
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596

Frequently Asked Questions

What is the IUPAC name of 2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline?
The IUPAC name of 2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline (CID 133375365) is 2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline.
What is the SMILES notation for 2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline?
The canonical SMILES for 2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline is COCc1cc([N+](=O)[O-])ccc1NCc1ccccc1-n1ccc(C)n1.
What is the InChIKey of 2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline?
The InChIKey is VMFCMCAAZFIOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-14-9-10-22(21-14)19-6-4-3-5-15(19)12-20-18-8-7-17(23(24)25)11-16(18)13-26-2/h3-11,20H,12-13H2,1-2H3.
What are the key properties of 2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline?
2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline has a molecular weight of 352.39 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methoxymethyl)-N-[[2-(3-methylpyrazol-1-yl)phenyl]methyl]-4-nitroaniline is sourced from PubChem (CID 133375365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).