methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate

C16H20FN3O2 — CID 97056224

IUPACmethyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2cc(C(C)C)[nH]n2)cc1F
InChIInChI=1S/C16H20FN3O2/c1-10(2)14-8-15(19-18-14)20(3)9-11-5-6-12(13(17)7-11)16(21)22-4/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyWHXRZOMWHWFTRP-UHFFFAOYSA-N
MW305.35 g/mol
LogP3.10
Rot. Bonds5

About methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate

methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate (PubChem CID 97056224) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate
PubChem CID97056224
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Namemethyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)c2cc(C(C)C)[nH]n2)cc1F
InChIInChI=1S/C16H20FN3O2/c1-10(2)14-8-15(19-18-14)20(3)9-11-5-6-12(13(17)7-11)16(21)22-4/h5-8,10H,9H2,1-4H3,(H,18,19)
InChIKeyWHXRZOMWHWFTRP-UHFFFAOYSA-N
XLogP3.10
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate (CID 97056224) is methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)c2cc(C(C)C)[nH]n2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate?
The InChIKey is WHXRZOMWHWFTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-10(2)14-8-15(19-18-14)20(3)9-11-5-6-12(13(17)7-11)16(21)22-4/h5-8,10H,9H2,1-4H3,(H,18,19).
What are the key properties of methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate?
methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate has a molecular weight of 305.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[[methyl-(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]benzoate is sourced from PubChem (CID 97056224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).