2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid

C19H26FN3O2 — CID 122073032

IUPAC2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNCC(CC(C)C)C(=O)O
InChIInChI=1S/C19H26FN3O2/c1-12(2)9-15(19(24)25)10-21-11-18-13(3)22-23(14(18)4)17-7-5-16(20)6-8-17/h5-8,12,15,21H,9-11H2,1-4H3,(H,24,25)
InChIKeyIUESPPRCQQJHJI-UHFFFAOYSA-N
MW347.43 g/mol
LogP3.46
Rot. Bonds8

About 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid

2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073032) has the molecular formula C19H26FN3O2 and a molecular weight of 347.43 g/mol. Its IUPAC name is 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073032
Molecular FormulaC19H26FN3O2
Molecular Weight347.43 g/mol
Exact Mass347.20
IUPAC Name2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1CNCC(CC(C)C)C(=O)O
InChIInChI=1S/C19H26FN3O2/c1-12(2)9-15(19(24)25)10-21-11-18-13(3)22-23(14(18)4)17-7-5-16(20)6-8-17/h5-8,12,15,21H,9-11H2,1-4H3,(H,24,25)
InChIKeyIUESPPRCQQJHJI-UHFFFAOYSA-N
XLogP3.46
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3,3-dimethylbutan-2-ol
CID 111119123
2-[[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122127650
1-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 47814711
3-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoic acid
CID 119220770
N-[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-(2-methylimidazol-1-yl)propan-1-amine
CID 119122465
2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-(2-methylpropyl)amino]acetic acid
CID 119192760
[2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]phenyl]methanol
CID 47626637
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64571084
2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
CID 78884101
N-[2-[[2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]ethyl]-2-methylpropanamide
CID 47044914
N-(1-amino-2,3-dimethylbutan-2-yl)-2-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 119607523
N-[[3,5-dimethyl-1-(4-propan-2-ylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 84760417

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (CID 122073032) is 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is Cc1nn(-c2ccc(F)cc2)c(C)c1CNCC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is IUESPPRCQQJHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN3O2/c1-12(2)9-15(19(24)25)10-21-11-18-13(3)22-23(14(18)4)17-7-5-16(20)6-8-17/h5-8,12,15,21H,9-11H2,1-4H3,(H,24,25).
What are the key properties of 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 347.43 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).