2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid

C16H15F4N3O4 — CID 50980348

IUPAC2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)c1ccccc1OC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C16H15F4N3O4/c1-7-11(8(2)23-22-7)12(14(25)26)21-13(24)9-5-3-4-6-10(9)27-16(19,20)15(17)18/h3-6,12,15H,1-2H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyBXAWGFWVQGABAI-UHFFFAOYSA-N
MW389.31 g/mol
LogP2.82
Rot. Bonds7

About 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid

2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid (PubChem CID 50980348) has the molecular formula C16H15F4N3O4 and a molecular weight of 389.31 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid
PubChem CID50980348
Molecular FormulaC16H15F4N3O4
Molecular Weight389.31 g/mol
Exact Mass389.10
IUPAC Name2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)c1ccccc1OC(F)(F)C(F)F)C(=O)O
InChIInChI=1S/C16H15F4N3O4/c1-7-11(8(2)23-22-7)12(14(25)26)21-13(24)9-5-3-4-6-10(9)27-16(19,20)15(17)18/h3-6,12,15H,1-2H3,(H,21,24)(H,22,23)(H,25,26)
InChIKeyBXAWGFWVQGABAI-UHFFFAOYSA-N
XLogP2.82
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.31
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95209759
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(quinoline-4-carbonylamino)acetic acid
CID 95189770
(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95218140
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50980967
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[1-(2-methoxyphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 97275524
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 95207525
N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-2-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 135104084
2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50977840
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 50952889
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(trifluoromethoxy)benzamide
CID 75515842
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 64975087
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid
CID 95563959

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid (CID 50980348) is 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid is Cc1n[nH]c(C)c1C(NC(=O)c1ccccc1OC(F)(F)C(F)F)C(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid?
The InChIKey is BXAWGFWVQGABAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3O4/c1-7-11(8(2)23-22-7)12(14(25)26)21-13(24)9-5-3-4-6-10(9)27-16(19,20)15(17)18/h3-6,12,15H,1-2H3,(H,21,24)(H,22,23)(H,25,26).
What are the key properties of 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid?
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid has a molecular weight of 389.31 g/mol, XLogP of 2.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid is sourced from PubChem (CID 50980348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).