4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid

C15H17F2N3O2 — CID 166275263

IUPAC4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNCc2cn(C)nc2C(F)F)ccc1C(=O)O
InChIInChI=1S/C15H17F2N3O2/c1-9-5-10(3-4-12(9)15(21)22)6-18-7-11-8-20(2)19-13(11)14(16)17/h3-5,8,14,18H,6-7H2,1-2H3,(H,21,22)
InChIKeyABCTTWGQHAPPLD-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.65
Rot. Bonds6

About 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid

4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid (PubChem CID 166275263) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid
PubChem CID166275263
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid
SMILESCc1cc(CNCc2cn(C)nc2C(F)F)ccc1C(=O)O
InChIInChI=1S/C15H17F2N3O2/c1-9-5-10(3-4-12(9)15(21)22)6-18-7-11-8-20(2)19-13(11)14(16)17/h3-5,8,14,18H,6-7H2,1-2H3,(H,21,22)
InChIKeyABCTTWGQHAPPLD-UHFFFAOYSA-N
XLogP2.65
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid (CID 166275263) is 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid is Cc1cc(CNCc2cn(C)nc2C(F)F)ccc1C(=O)O.
What is the InChIKey of 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid?
The InChIKey is ABCTTWGQHAPPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-9-5-10(3-4-12(9)15(21)22)6-18-7-11-8-20(2)19-13(11)14(16)17/h3-5,8,14,18H,6-7H2,1-2H3,(H,21,22).
What are the key properties of 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid?
4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid has a molecular weight of 309.32 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid is sourced from PubChem (CID 166275263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).