1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine

C14H18N4O3 — CID 61031661

IUPAC1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn(C)c1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H18N4O3/c1-9-7-11(5-6-13(9)18(19)20)21-14-12(8-15-3)10(2)16-17(14)4/h5-7,15H,8H2,1-4H3
InChIKeyRHNRUARZDMZTPZ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.46
Rot. Bonds5

About 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine

1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine (PubChem CID 61031661) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine
PubChem CID61031661
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine
SMILESCNCc1c(C)nn(C)c1Oc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C14H18N4O3/c1-9-7-11(5-6-13(9)18(19)20)21-14-12(8-15-3)10(2)16-17(14)4/h5-7,15H,8H2,1-4H3
InChIKeyRHNRUARZDMZTPZ-UHFFFAOYSA-N
XLogP2.46
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.46
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-[5-(4-bromo-3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 65201509
1-[1,3-dimethyl-5-(5,6,7,8-tetrahydronaphthalen-2-yloxy)pyrazol-4-yl]-N-methylmethanamine
CID 61398675
1-[5-(2,6-dimethylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43282617
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
N-[[5-(3,4-dimethylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]propan-2-amine
CID 43283039
4-(bromomethyl)-5-(2,4-dimethyl-6-nitrophenoxy)-1,3-dimethylpyrazole
CID 107088293
1-[5-(4-butan-2-ylphenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 107666719
N-[[5-(4-chloro-3-methylphenoxy)-1,3-dimethylpyrazol-4-yl]methyl]ethanamine
CID 43282341
[1,3-dimethyl-5-(4-methyl-2-nitrophenoxy)pyrazol-4-yl]methanol
CID 61311454
1-[4-bromo-2-(3-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 61031660
1-[5-(3-bromo-5-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 81332320
1-[5-(2,3-difluorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 63036962

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine (CID 61031661) is 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine is CNCc1c(C)nn(C)c1Oc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine?
The InChIKey is RHNRUARZDMZTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-9-7-11(5-6-13(9)18(19)20)21-14-12(8-15-3)10(2)16-17(14)4/h5-7,15H,8H2,1-4H3.
What are the key properties of 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine?
1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine has a molecular weight of 290.32 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-dimethyl-5-(3-methyl-4-nitrophenoxy)pyrazol-4-yl]-N-methylmethanamine is sourced from PubChem (CID 61031661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).