methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate

C14H18N4O2 — CID 106039348

IUPACmethyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cnn(C)c2C)ccc1N
InChIInChI=1S/C14H18N4O2/c1-9-10(8-17-18(9)2)7-16-11-4-5-13(15)12(6-11)14(19)20-3/h4-6,8,16H,7,15H2,1-3H3
InChIKeyHTWKVUHAPCIRLE-UHFFFAOYSA-N
MW274.32 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate

methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate (PubChem CID 106039348) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate
PubChem CID106039348
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Namemethyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1cc(NCc2cnn(C)c2C)ccc1N
InChIInChI=1S/C14H18N4O2/c1-9-10(8-17-18(9)2)7-16-11-4-5-13(15)12(6-11)14(19)20-3/h4-6,8,16H,7,15H2,1-3H3
InChIKeyHTWKVUHAPCIRLE-UHFFFAOYSA-N
XLogP1.71
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-fluorobenzoic acid
CID 79578811
methyl 3-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]thiophene-2-carboxylate
CID 106044826
2-chloro-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoic acid
CID 106042702
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778
1-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenyl]ethanone
CID 113259835
methyl 2-[4-[(1,5-dimethylpyrazol-4-yl)methylamino]phenoxy]acetate
CID 79570390
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 79578378
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylaniline
CID 19619046
methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 106376452
6-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyridine-2,3,6-triamine
CID 106035379
2-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methylbenzene-1,2-diamine
CID 106035268
N-[(1,5-dimethylpyrazol-4-yl)methyl]-3,4-diethoxyaniline
CID 79568768

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate (CID 106039348) is methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate is COC(=O)c1cc(NCc2cnn(C)c2C)ccc1N.
What is the InChIKey of methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate?
The InChIKey is HTWKVUHAPCIRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-9-10(8-17-18(9)2)7-16-11-4-5-13(15)12(6-11)14(19)20-3/h4-6,8,16H,7,15H2,1-3H3.
What are the key properties of methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate?
methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate has a molecular weight of 274.32 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(1,5-dimethylpyrazol-4-yl)methylamino]benzoate is sourced from PubChem (CID 106039348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).