methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate

C15H19N3O2 — CID 43714481

IUPACmethyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2c(C)n[nH]c2C)c1C
InChIInChI=1S/C15H19N3O2/c1-9-12(15(19)20-4)6-5-7-14(9)16-8-13-10(2)17-18-11(13)3/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeySRJKDZZATZMDFS-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.73
Rot. Bonds4

About methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate

methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate (PubChem CID 43714481) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate
PubChem CID43714481
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Namemethyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCc2c(C)n[nH]c2C)c1C
InChIInChI=1S/C15H19N3O2/c1-9-12(15(19)20-4)6-5-7-14(9)16-8-13-10(2)17-18-11(13)3/h5-7,16H,8H2,1-4H3,(H,17,18)
InChIKeySRJKDZZATZMDFS-UHFFFAOYSA-N
XLogP2.73
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
CID 43731467
methyl 2-methyl-3-(pyridin-4-ylmethylamino)benzoate
CID 43714414
methyl 3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2-methylbenzoate
CID 83086650
methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate
CID 43645040
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-ethylsulfonylaniline
CID 43738227
methyl 3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoate
CID 64580704
methyl 2-methyl-3-(pyrimidin-4-ylmethylamino)benzoate
CID 55109818
methyl 3-[(3-fluoro-4-methylphenyl)methylamino]-2-methylbenzoate
CID 63644529
methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
CID 66411733
methyl 3-[(5-hydroxy-2-pyridinyl)methylamino]-2-methylbenzoate
CID 79782982
methyl 3-[(3-cyanophenyl)methylamino]-2-methylbenzoate
CID 43714422
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate?
The IUPAC name of methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate (CID 43714481) is methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate is COC(=O)c1cccc(NCc2c(C)n[nH]c2C)c1C.
What is the InChIKey of methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate?
The InChIKey is SRJKDZZATZMDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-9-12(15(19)20-4)6-5-7-14(9)16-8-13-10(2)17-18-11(13)3/h5-7,16H,8H2,1-4H3,(H,17,18).
What are the key properties of methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate?
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate has a molecular weight of 273.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate is sourced from PubChem (CID 43714481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).