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

C14H15F2N3O2 — CID 43731467

IUPACmethyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCc2c(C)n[nH]c2C)c(F)cc1F
InChIInChI=1S/C14H15F2N3O2/c1-7-10(8(2)19-18-7)6-17-13-4-9(14(20)21-3)11(15)5-12(13)16/h4-5,17H,6H2,1-3H3,(H,18,19)
InChIKeyNQUFHEKROLWGOI-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.70
Rot. Bonds4

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

methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate (PubChem CID 43731467) has the molecular formula C14H15F2N3O2 and a molecular weight of 295.29 g/mol. Its IUPAC name is methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
PubChem CID43731467
Molecular FormulaC14H15F2N3O2
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Namemethyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NCc2c(C)n[nH]c2C)c(F)cc1F
InChIInChI=1S/C14H15F2N3O2/c1-7-10(8(2)19-18-7)6-17-13-4-9(14(20)21-3)11(15)5-12(13)16/h4-5,17H,6H2,1-3H3,(H,18,19)
InChIKeyNQUFHEKROLWGOI-UHFFFAOYSA-N
XLogP2.70
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2-methylbenzoate
CID 43714481
methyl 4-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]benzoate
CID 43645040
methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
CID 43731407
methyl 2,4-difluoro-5-(pyrimidin-4-ylmethylamino)benzoate
CID 62747471
methyl 5-[(5-chloro-1,3-thiazol-2-yl)methylamino]-2,4-difluorobenzoate
CID 104921633
methyl 5-[[2-(dimethylamino)-2-oxoethyl]amino]-2,4-difluorobenzoate
CID 78860654
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
CID 139215222
4-bromo-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2,6-difluoroaniline
CID 65467560
2,4,5-trichloro-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]aniline
CID 43644783
methyl 2,4-difluoro-5-[[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]benzoate
CID 78862242
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 2,4-difluoro-5-[(1-phenyltetrazol-5-yl)methylamino]benzoate
CID 47063754

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate (CID 43731467) is methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NCc2c(C)n[nH]c2C)c(F)cc1F.
What is the InChIKey of methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate?
The InChIKey is NQUFHEKROLWGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3O2/c1-7-10(8(2)19-18-7)6-17-13-4-9(14(20)21-3)11(15)5-12(13)16/h4-5,17H,6H2,1-3H3,(H,18,19).
What are the key properties of methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate?
methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate has a molecular weight of 295.29 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 43731467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).