2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid

C17H20FN3O3 — CID 72925892

IUPAC2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)c(C(C(=O)O)N(C)Cc2cc(C3CC3)n[nH]2)c1
InChIInChI=1S/C17H20FN3O3/c1-21(9-11-7-15(20-19-11)10-3-4-10)16(17(22)23)13-8-12(24-2)5-6-14(13)18/h5-8,10,16H,3-4,9H2,1-2H3,(H,19,20)(H,22,23)
InChIKeySWEYHEYUWUXNCK-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.69
Rot. Bonds7

About 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid

2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid (PubChem CID 72925892) has the molecular formula C17H20FN3O3 and a molecular weight of 333.36 g/mol. Its IUPAC name is 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid.

Molecular Properties

Compound Name2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid
PubChem CID72925892
Molecular FormulaC17H20FN3O3
Molecular Weight333.36 g/mol
Exact Mass333.15
IUPAC Name2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid
SMILESCOc1ccc(F)c(C(C(=O)O)N(C)Cc2cc(C3CC3)n[nH]2)c1
InChIInChI=1S/C17H20FN3O3/c1-21(9-11-7-15(20-19-11)10-3-4-10)16(17(22)23)13-8-12(24-2)5-6-14(13)18/h5-8,10,16H,3-4,9H2,1-2H3,(H,19,20)(H,22,23)
InChIKeySWEYHEYUWUXNCK-UHFFFAOYSA-N
XLogP2.69
TPSA78.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 97207243
2-(2-fluoro-5-methoxyphenyl)-2-[methyl-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]amino]acetic acid
CID 72909278
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(4-fluorophenyl)-N-methylmethanamine;2,2,2-trifluoroacetic acid
CID 154887169
(2S)-2-amino-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 66510641
3-(4-chloro-2-methylphenyl)-1-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-methylurea
CID 72933177
N-(2-acetamidophenyl)-2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]acetamide
CID 135118861
2-[acetyl(methyl)amino]-2-(5-chloro-2-fluorophenyl)acetic acid
CID 114843777
(2S)-1-[4-[[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]methyl]-2-methoxyphenoxy]-3-[methyl(propan-2-yl)amino]propan-2-ol
CID 42596152
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,N',N',2,2-pentamethylpropane-1,3-diamine
CID 77096508
(1R,2S)-2-amino-1-cyclopropyl-2-(2-fluoro-5-methoxyphenyl)ethanol
CID 171161480
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-N,2,6-trimethylquinoline-4-carboxamide
CID 70737422
(2S)-2-(2,4-dimethoxyphenyl)-2-[methyl(quinolin-4-ylmethyl)amino]acetic acid
CID 97197685

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid?
The IUPAC name of 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid (CID 72925892) is 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid.
What is the SMILES notation for 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid?
The canonical SMILES for 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid is COc1ccc(F)c(C(C(=O)O)N(C)Cc2cc(C3CC3)n[nH]2)c1.
What is the InChIKey of 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid?
The InChIKey is SWEYHEYUWUXNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O3/c1-21(9-11-7-15(20-19-11)10-3-4-10)16(17(22)23)13-8-12(24-2)5-6-14(13)18/h5-8,10,16H,3-4,9H2,1-2H3,(H,19,20)(H,22,23).
What are the key properties of 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid?
2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid has a molecular weight of 333.36 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl-methylamino]-2-(2-fluoro-5-methoxyphenyl)acetic acid is sourced from PubChem (CID 72925892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).