methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate

C14H18N4O2 — CID 82784994

IUPACmethyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)Cc2cnn(C)c2)c1
InChIInChI=1S/C14H18N4O2/c1-17(8-10-7-16-18(2)9-10)13-6-11(14(19)20-3)4-5-12(13)15/h4-7,9H,8,15H2,1-3H3
InChIKeyKFUCYWCPUMGVFF-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.43
Rot. Bonds4

About methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate

methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate (PubChem CID 82784994) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate
PubChem CID82784994
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate
SMILESCOC(=O)c1ccc(N)c(N(C)Cc2cnn(C)c2)c1
InChIInChI=1S/C14H18N4O2/c1-17(8-10-7-16-18(2)9-10)13-6-11(14(19)20-3)4-5-12(13)15/h4-7,9H,8,15H2,1-3H3
InChIKeyKFUCYWCPUMGVFF-UHFFFAOYSA-N
XLogP1.43
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-methyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenesulfonamide
CID 82898113
4-amino-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905633
methyl 4-amino-3-[methyl(thiophen-2-ylmethyl)amino]benzoate
CID 82786031
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630
methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663478
4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61438479
2-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pyridine-4-carboxamide
CID 114194907
methyl 4-amino-3-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]benzoate
CID 82785492
2-fluoro-5-methoxy-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 107258923
3-amino-4-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 54905632
(1-methylpyrazol-4-yl)methyl 3-amino-4-fluorobenzoate
CID 62127387

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate?
The IUPAC name of methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate (CID 82784994) is methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate is COC(=O)c1ccc(N)c(N(C)Cc2cnn(C)c2)c1.
What is the InChIKey of methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate?
The InChIKey is KFUCYWCPUMGVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-17(8-10-7-16-18(2)9-10)13-6-11(14(19)20-3)4-5-12(13)15/h4-7,9H,8,15H2,1-3H3.
What are the key properties of methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate?
methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzoate is sourced from PubChem (CID 82784994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).