5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine

C12H16N4O — CID 80739081

IUPAC5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCc2cn[nH]c2C)c1
InChIInChI=1S/C12H16N4O/c1-8-9(7-15-16-8)6-14-11-3-10(13)4-12(5-11)17-2/h3-5,7,14H,6,13H2,1-2H3,(H,15,16)
InChIKeyZREKMJOCYXRPGR-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.92
Rot. Bonds4

About 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine

5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine (PubChem CID 80739081) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine.

Molecular Properties

Compound Name5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine
PubChem CID80739081
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine
SMILESCOc1cc(N)cc(NCc2cn[nH]c2C)c1
InChIInChI=1S/C12H16N4O/c1-8-9(7-15-16-8)6-14-11-3-10(13)4-12(5-11)17-2/h3-5,7,14H,6,13H2,1-2H3,(H,15,16)
InChIKeyZREKMJOCYXRPGR-UHFFFAOYSA-N
XLogP1.92
TPSA75.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-methoxybenzene-1,3-diamine
CID 112668298
3-bromo-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 63998059
3-fluoro-4-methoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43663743
2-ethoxy-4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63675675
3-amino-5-methoxy-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]benzamide
CID 81094396
5-bromo-6-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyridin-3-amine
CID 139018915
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-propan-2-yloxyaniline
CID 43663707
4-(2-methoxyethoxy)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 43734233
2-iodo-1-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,4-diamine
CID 66093758
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
4-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002244
4-methoxy-2,6-dimethyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzenesulfonamide
CID 61021674

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine?
The IUPAC name of 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine (CID 80739081) is 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine.
What is the SMILES notation for 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine?
The canonical SMILES for 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine is COc1cc(N)cc(NCc2cn[nH]c2C)c1.
What is the InChIKey of 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine?
The InChIKey is ZREKMJOCYXRPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8-9(7-15-16-8)6-14-11-3-10(13)4-12(5-11)17-2/h3-5,7,14H,6,13H2,1-2H3,(H,15,16).
What are the key properties of 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine?
5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine has a molecular weight of 232.29 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-N-[(5-methyl-1H-pyrazol-4-yl)methyl]benzene-1,3-diamine is sourced from PubChem (CID 80739081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).