N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine

C13H16N4O3 — CID 60881810

IUPACN-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
SMILESCNCc1ccc(OCc2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-14-6-10-3-4-13(12(5-10)17(18)19)20-9-11-7-15-16(2)8-11/h3-5,7-8,14H,6,9H2,1-2H3
InChIKeyDOEXHFAKQHNWSP-UHFFFAOYSA-N
MW276.30 g/mol
LogP1.63
Rot. Bonds6

About N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine

N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine (PubChem CID 60881810) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
PubChem CID60881810
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC NameN-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine
SMILESCNCc1ccc(OCc2cnn(C)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N4O3/c1-14-6-10-3-4-13(12(5-10)17(18)19)20-9-11-7-15-16(2)8-11/h3-5,7-8,14H,6,9H2,1-2H3
InChIKeyDOEXHFAKQHNWSP-UHFFFAOYSA-N
XLogP1.63
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.63
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

1-[3-methoxy-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 60881865
4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrobenzoic acid
CID 43244184
[3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrophenyl]methanamine
CID 62114627
1-[4-[(3-chlorophenyl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 60883684
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
4-[(2-chloro-5-nitrophenoxy)methyl]-1-methylpyrazole
CID 79483172
1-[2-[(1-methylpyrazol-4-yl)methoxy]-5-nitrophenyl]ethanone
CID 115774339
1-[4-(2-methoxypropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 113382678
1-[4-(3-imidazol-1-ylpropoxy)-3-nitrophenyl]-N-methylmethanamine
CID 61494997
1-[4-(2-ethoxyethoxy)-3-nitrophenyl]-N-methylmethanamine
CID 43383665
1-[4-[(2-ethyl-1,3-thiazol-4-yl)methoxy]-3-nitrophenyl]-N-methylmethanamine
CID 61484657
N-methyl-1-[4-(2-methylbutoxy)-3-nitrophenyl]methanamine
CID 62105475

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine?
The IUPAC name of N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine (CID 60881810) is N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine is CNCc1ccc(OCc2cnn(C)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine?
The InChIKey is DOEXHFAKQHNWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c1-14-6-10-3-4-13(12(5-10)17(18)19)20-9-11-7-15-16(2)8-11/h3-5,7-8,14H,6,9H2,1-2H3.
What are the key properties of N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine?
N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine has a molecular weight of 276.30 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[(1-methylpyrazol-4-yl)methoxy]-3-nitrophenyl]methanamine is sourced from PubChem (CID 60881810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).