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

C13H21F2N3O2 — CID 122128147

IUPAC2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(C)nc1C(F)F)C(=O)O
InChIInChI=1S/C13H21F2N3O2/c1-8(2)4-9(13(19)20)5-16-6-10-7-18(3)17-11(10)12(14)15/h7-9,12,16H,4-6H2,1-3H3,(H,19,20)
InChIKeyJJPIWCPBGJWMQR-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.19
Rot. Bonds8

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

2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122128147) has the molecular formula C13H21F2N3O2 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
PubChem CID122128147
Molecular FormulaC13H21F2N3O2
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Name2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cn(C)nc1C(F)F)C(=O)O
InChIInChI=1S/C13H21F2N3O2/c1-8(2)4-9(13(19)20)5-16-6-10-7-18(3)17-11(10)12(14)15/h7-9,12,16H,4-6H2,1-3H3,(H,19,20)
InChIKeyJJPIWCPBGJWMQR-UHFFFAOYSA-N
XLogP2.19
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[[3-(4-cyanophenyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127805
2-N,2-N,4-trimethyl-1-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]pentane-1,2-diamine
CID 43771693
2-[[(1-tert-butyltriazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122128001
4-methyl-2-[[(5-methyl-1H-pyrazol-4-yl)methylamino]methyl]pentanoic acid
CID 122127632
2-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]acetamide
CID 43754758
2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073257
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
2-[[[1-(2-cyanoethyl)-3-phenylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122127612
(2R)-4-methyl-2-[(1-methyl-3-propan-2-ylpyrazole-4-carbonyl)amino]pentanoic acid
CID 119363452
4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid
CID 122127737
4-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-2-methylbenzoic acid
CID 166275263
4-methyl-2-[[(1-phenylpyrazol-3-yl)methylamino]methyl]pentanoic acid
CID 122073188

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (CID 122128147) is 2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cn(C)nc1C(F)F)C(=O)O.
What is the InChIKey of 2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is JJPIWCPBGJWMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O2/c1-8(2)4-9(13(19)20)5-16-6-10-7-18(3)17-11(10)12(14)15/h7-9,12,16H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 289.33 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122128147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).