2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid

C12H12F3N3O2S — CID 167940338

IUPAC2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid
SMILESCc1c(C(F)(F)F)n[nH]c1CNC(C(=O)O)c1cccs1
InChIInChI=1S/C12H12F3N3O2S/c1-6-7(17-18-10(6)12(13,14)15)5-16-9(11(19)20)8-3-2-4-21-8/h2-4,9,16H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyCZRQBUCUAPKWSA-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.71
Rot. Bonds5

About 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid

2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid (PubChem CID 167940338) has the molecular formula C12H12F3N3O2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid
PubChem CID167940338
Molecular FormulaC12H12F3N3O2S
Molecular Weight319.31 g/mol
Exact Mass319.06
IUPAC Name2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid
SMILESCc1c(C(F)(F)F)n[nH]c1CNC(C(=O)O)c1cccs1
InChIInChI=1S/C12H12F3N3O2S/c1-6-7(17-18-10(6)12(13,14)15)5-16-9(11(19)20)8-3-2-4-21-8/h2-4,9,16H,5H2,1H3,(H,17,18)(H,19,20)
InChIKeyCZRQBUCUAPKWSA-UHFFFAOYSA-N
XLogP2.71
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dimethyl-1H-pyrazol-4-yl){[(3-methyl-2-thienyl)carbonyl]amino}acetic acid
CID 50958112
2-[[2-Amino-3-(3,4,5-trimethylpyrazol-1-yl)propanoyl]amino]-2-thiophen-2-ylacetic acid
CID 166039449
methyl 3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725037
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727771
4-methyl-2-[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]pentanoic acid
CID 61666433
5-(3,5-dimethyl-1H-pyrazole-4-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 61803081
5-(5-methyl-1H-pyrazole-3-carbonyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-4-carboxylic acid
CID 64120460
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetic acid
CID 64975131
methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 64975132
ethyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(thiophen-2-ylmethylamino)acetate
CID 64975133
[[(5-cyclopropyl-1H-pyrazol-3-yl)methyl](methyl)amino](3-thienyl)acetic acid
CID 72874635
2-[5-[[(3,5-dimethyl-1H-pyrazol-4-yl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894125

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid (CID 167940338) is 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid is Cc1c(C(F)(F)F)n[nH]c1CNC(C(=O)O)c1cccs1.
What is the InChIKey of 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid?
The InChIKey is CZRQBUCUAPKWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O2S/c1-6-7(17-18-10(6)12(13,14)15)5-16-9(11(19)20)8-3-2-4-21-8/h2-4,9,16H,5H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid?
2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid has a molecular weight of 319.31 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methylamino]-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 167940338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).