N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine

C14H18N4O3 — CID 115600780

IUPACN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCOc1c(CNCc2ccc([N+](=O)[O-])cc2)c(C)nn1C
InChIInChI=1S/C14H18N4O3/c1-10-13(14(21-3)17(2)16-10)9-15-8-11-4-6-12(7-5-11)18(19)20/h4-7,15H,8-9H2,1-3H3
InChIKeyBTSWVKZBPMUTEN-UHFFFAOYSA-N
MW290.32 g/mol
LogP1.94
Rot. Bonds6

About N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine

N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 115600780) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID115600780
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC NameN-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCOc1c(CNCc2ccc([N+](=O)[O-])cc2)c(C)nn1C
InChIInChI=1S/C14H18N4O3/c1-10-13(14(21-3)17(2)16-10)9-15-8-11-4-6-12(7-5-11)18(19)20/h4-7,15H,8-9H2,1-3H3
InChIKeyBTSWVKZBPMUTEN-UHFFFAOYSA-N
XLogP1.94
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 51.94
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'}

Analyze N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[4-(methylsulfonylmethyl)phenyl]methanamine
CID 51105163
N-[(2S)-butan-2-yl]-4-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]benzamide
CID 52537950
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-5-methyl-2-nitroaniline
CID 104705466
2-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 115603366
(2,6-dimethylmorpholin-4-yl)-[4-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]phenyl]methanone
CID 119111636
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(5-methylthiophen-2-yl)methanamine
CID 113229317
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
4-fluoro-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-nitroaniline
CID 104705481
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(6-piperidin-1-yl-3-pyridinyl)methanamine
CID 51105107
N-[(2-methyltetrazol-5-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 107042182
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2-pyridin-4-ylethanamine
CID 115702817

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine (CID 115600780) is N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine is COc1c(CNCc2ccc([N+](=O)[O-])cc2)c(C)nn1C.
What is the InChIKey of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is BTSWVKZBPMUTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O3/c1-10-13(14(21-3)17(2)16-10)9-15-8-11-4-6-12(7-5-11)18(19)20/h4-7,15H,8-9H2,1-3H3.
What are the key properties of N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 290.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 115600780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).