2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid

C14H14F3N3O2 — CID 154868913

IUPAC2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCN(Cc1cn[nH]c1)C(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O2/c1-20(8-9-6-18-19-7-9)12(13(21)22)10-2-4-11(5-3-10)14(15,16)17/h2-7,12H,8H2,1H3,(H,18,19)(H,21,22)
InChIKeyPTTOWDVCJUCLPQ-UHFFFAOYSA-N
MW313.28 g/mol
LogP2.69
Rot. Bonds5

About 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid

2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid (PubChem CID 154868913) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
PubChem CID154868913
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Name2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
SMILESCN(Cc1cn[nH]c1)C(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O2/c1-20(8-9-6-18-19-7-9)12(13(21)22)10-2-4-11(5-3-10)14(15,16)17/h2-7,12H,8H2,1H3,(H,18,19)(H,21,22)
InChIKeyPTTOWDVCJUCLPQ-UHFFFAOYSA-N
XLogP2.69
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[acetyl(methyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 63702709
(2S)-N-(ethylcarbamoyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-phenylacetamide
CID 8595597
3-methyl-2-[[[methyl(1H-pyrazol-4-ylmethyl)carbamoyl]amino]methyl]butanoic acid
CID 65226677
N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-4-sulfonamide
CID 60917171
N-(1H-pyrazol-4-ylmethyl)-1-[4-(trifluoromethyl)phenyl]methanamine
CID 54897039
2-methyl-3-[methyl-[1-[4-(trifluoromethyl)phenyl]ethyl]amino]propanoic acid
CID 65071606
2-[(4-bromophenyl)methyl-methylamino]-2-(4-methylphenyl)acetic acid
CID 42954019
3-amino-N,2-dimethyl-3-phenyl-N-(1H-pyrazol-4-ylmethyl)propanamide
CID 80552053
(2S)-2-methoxy-2-[4-(trifluoromethyl)phenyl]acetic acid
CID 97052451
2-(4-fluorophenyl)-2-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]acetic acid
CID 136552415
2-methyl-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanoic acid
CID 55031151
dimethyl 2-[(1S)-2-[benzyl(methyl)amino]-1-[4-(trifluoromethyl)phenyl]ethyl]propanedioate
CID 152740064

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid (CID 154868913) is 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid is CN(Cc1cn[nH]c1)C(C(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is PTTOWDVCJUCLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-20(8-9-6-18-19-7-9)12(13(21)22)10-2-4-11(5-3-10)14(15,16)17/h2-7,12H,8H2,1H3,(H,18,19)(H,21,22).
What are the key properties of 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid?
2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 313.28 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1H-pyrazol-4-ylmethyl)amino]-2-[4-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 154868913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).