2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid

C16H20FN3O2 — CID 91832688

IUPAC2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)Cc1cc(F)ccc1-n1cccn1
InChIInChI=1S/C16H20FN3O2/c1-12(2)9-19(11-16(21)22)10-13-8-14(17)4-5-15(13)20-7-3-6-18-20/h3-8,12H,9-11H2,1-2H3,(H,21,22)
InChIKeyNSCGMJTVKBTMPU-UHFFFAOYSA-N
MW305.35 g/mol
LogP2.55
Rot. Bonds7

About 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid

2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid (PubChem CID 91832688) has the molecular formula C16H20FN3O2 and a molecular weight of 305.35 g/mol. Its IUPAC name is 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid
PubChem CID91832688
Molecular FormulaC16H20FN3O2
Molecular Weight305.35 g/mol
Exact Mass305.15
IUPAC Name2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid
SMILESCC(C)CN(CC(=O)O)Cc1cc(F)ccc1-n1cccn1
InChIInChI=1S/C16H20FN3O2/c1-12(2)9-19(11-16(21)22)10-13-8-14(17)4-5-15(13)20-7-3-6-18-20/h3-8,12H,9-11H2,1-2H3,(H,21,22)
InChIKeyNSCGMJTVKBTMPU-UHFFFAOYSA-N
XLogP2.55
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.35
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(5-fluoro-2-pyrazol-1-ylphenyl)-N,N-dimethylpropan-1-amine
CID 170865603
2-[(2-fluoro-5-methylphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 114055345
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]ethanamine
CID 43314015
1-(5-fluoro-2-pyrazol-1-ylphenyl)-N-methylmethanamine
CID 43314016
2-[(2,4-dihydroxyphenyl)methyl-(2-methylpropyl)amino]acetic acid
CID 65064243
(E)-3-(5-fluoro-2-pyrazol-1-ylphenyl)prop-2-enoic acid
CID 43313206
2-[2-methylpropyl(quinolin-4-ylmethyl)amino]acetic acid
CID 65063950
(3S,4S)-1-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135113021
2-[(1-ethylimidazol-2-yl)methyl-(2-methylpropyl)amino]acetic acid
CID 55148594
3-[2-methylpropyl-(3-methyl-4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 122107272
N-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl]-3-methylpentan-1-amine
CID 131922365
2-[carboxymethyl-[(2,4-difluorophenyl)methyl]amino]acetic acid
CID 63645803

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The IUPAC name of 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid (CID 91832688) is 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid.
What is the SMILES notation for 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The canonical SMILES for 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid is CC(C)CN(CC(=O)O)Cc1cc(F)ccc1-n1cccn1.
What is the InChIKey of 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid?
The InChIKey is NSCGMJTVKBTMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN3O2/c1-12(2)9-19(11-16(21)22)10-13-8-14(17)4-5-15(13)20-7-3-6-18-20/h3-8,12H,9-11H2,1-2H3,(H,21,22).
What are the key properties of 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid?
2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid has a molecular weight of 305.35 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-pyrazol-1-ylphenyl)methyl-(2-methylpropyl)amino]acetic acid is sourced from PubChem (CID 91832688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).