2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid

C18H24FN3O2 — CID 122073221

IUPAC2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cnn(Cc2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C18H24FN3O2/c1-13(2)7-16(18(23)24)10-20-8-15-9-21-22(12-15)11-14-3-5-17(19)6-4-14/h3-6,9,12-13,16,20H,7-8,10-11H2,1-2H3,(H,23,24)
InChIKeyZSCSMWMTAKTFPU-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.91
Rot. Bonds9

About 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid

2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122073221) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
PubChem CID122073221
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
SMILESCC(C)CC(CNCc1cnn(Cc2ccc(F)cc2)c1)C(=O)O
InChIInChI=1S/C18H24FN3O2/c1-13(2)7-16(18(23)24)10-20-8-15-9-21-22(12-15)11-14-3-5-17(19)6-4-14/h3-6,9,12-13,16,20H,7-8,10-11H2,1-2H3,(H,23,24)
InChIKeyZSCSMWMTAKTFPU-UHFFFAOYSA-N
XLogP2.91
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-benzylpyrazol-4-yl)methylamino]-1-(4-fluorophenyl)ethanol
CID 86776354
(2S)-4-methyl-2-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methylamino]pentanoic acid
CID 120510862
4-methyl-2-[[(4-pyrazol-1-ylphenyl)methylamino]methyl]pentanoic acid
CID 122073068
2-[[(1-benzyl-3-tert-butylpyrazol-4-yl)methylamino]methyl]-4-methylpentanoic acid
CID 122073257
3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanoic acid
CID 122240608
2-[[(3-fluoro-5-hydroxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122127958
2-[[[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid
CID 122073032
2-[[(2-bromo-4-fluorophenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073113
4-methyl-2-[[[4-(pyrazol-1-ylmethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252819
(2S)-2-[[(1S)-2-(1-benzylpyrazol-4-yl)-1-carboxyethyl]amino]-4-methylpentanoic acid
CID 46871103
2-methyl-N-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 55091573
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid (CID 122073221) is 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is CC(C)CC(CNCc1cnn(Cc2ccc(F)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is ZSCSMWMTAKTFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-13(2)7-16(18(23)24)10-20-8-15-9-21-22(12-15)11-14-3-5-17(19)6-4-14/h3-6,9,12-13,16,20H,7-8,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid?
2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 333.41 g/mol, XLogP of 2.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122073221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).