methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate

C15H19N3O2 — CID 79578378

IUPACmethyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2cnn(C)c2C)c(C)c1
InChIInChI=1S/C15H19N3O2/c1-10-7-12(15(19)20-4)5-6-14(10)16-8-13-9-17-18(3)11(13)2/h5-7,9,16H,8H2,1-4H3
InChIKeyCCBNMOJVSJJPDX-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.44
Rot. Bonds4

About methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate

methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate (PubChem CID 79578378) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
PubChem CID79578378
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate
SMILESCOC(=O)c1ccc(NCc2cnn(C)c2C)c(C)c1
InChIInChI=1S/C15H19N3O2/c1-10-7-12(15(19)20-4)5-6-14(10)16-8-13-9-17-18(3)11(13)2/h5-7,9,16H,8H2,1-4H3
InChIKeyCCBNMOJVSJJPDX-UHFFFAOYSA-N
XLogP2.44
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-methyl-4-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43730605
4-chloro-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylaniline
CID 79578705
methyl 3-methyl-4-[(3-methylimidazol-4-yl)methylamino]benzoate
CID 66118328
3-amino-4-[(1,5-dimethylpyrazol-4-yl)methylamino]benzamide
CID 114139144
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-methoxybenzamide
CID 79578897
N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-2-methylaniline
CID 79578562
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-N,N,4-trimethylbenzamide
CID 79569576
methyl 4-[(1-ethylpyrazol-4-yl)methylamino]-3-methylbenzoate
CID 103569294
3-[(1,5-dimethylpyrazol-4-yl)methylamino]-4-fluorobenzoic acid
CID 79578895
methyl 4-(ethylamino)-3-methylbenzoate
CID 43730612
3-amino-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-N-ethylbenzamide
CID 106035548
methyl 3-methyl-4-[(3,5,6-trimethylpyrazin-2-yl)methylamino]benzoate
CID 174534695

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate?
The IUPAC name of methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate (CID 79578378) is methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate?
The canonical SMILES for methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate is COC(=O)c1ccc(NCc2cnn(C)c2C)c(C)c1.
What is the InChIKey of methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate?
The InChIKey is CCBNMOJVSJJPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-7-12(15(19)20-4)5-6-14(10)16-8-13-9-17-18(3)11(13)2/h5-7,9,16H,8H2,1-4H3.
What are the key properties of methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate?
methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate has a molecular weight of 273.34 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3-methylbenzoate is sourced from PubChem (CID 79578378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).