2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid

C14H14F3N3O4S — CID 95880607

IUPAC2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCOC[C@@H]3CC(=O)O)sc21
InChIInChI=1S/C14H14F3N3O4S/c1-19-13-8(11(18-19)14(15,16)17)5-9(25-13)12(23)20-2-3-24-6-7(20)4-10(21)22/h5,7H,2-4,6H2,1H3,(H,21,22)/t7-/m0/s1
InChIKeyOEEPKZMIUBGSSW-ZETCQYMHSA-N
MW377.34 g/mol
LogP1.97
Rot. Bonds3

About 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid

2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid (PubChem CID 95880607) has the molecular formula C14H14F3N3O4S and a molecular weight of 377.34 g/mol. Its IUPAC name is 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid
PubChem CID95880607
Molecular FormulaC14H14F3N3O4S
Molecular Weight377.34 g/mol
Exact Mass377.07
IUPAC Name2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid
SMILESCn1nc(C(F)(F)F)c2cc(C(=O)N3CCOC[C@@H]3CC(=O)O)sc21
InChIInChI=1S/C14H14F3N3O4S/c1-19-13-8(11(18-19)14(15,16)17)5-9(25-13)12(23)20-2-3-24-6-7(20)4-10(21)22/h5,7H,2-4,6H2,1H3,(H,21,22)/t7-/m0/s1
InChIKeyOEEPKZMIUBGSSW-ZETCQYMHSA-N
XLogP1.97
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[6-(hydroxymethyl)-1,4-oxazepan-4-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 70709951
[(3R)-3-methylpiperidin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096522
2-[4-(1,3-dimethylpyrazole-4-carbonyl)morpholin-3-yl]acetic acid
CID 102801314
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096823
2-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]-3,4,6,7,8,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-9-one
CID 50978941
2-[(3S)-4-(pyridine-4-carbonyl)morpholin-3-yl]acetic acid
CID 124572359
1-methyl-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 44821658
1-methyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carboxamide
CID 29096851
2-[4-(4-fluoro-2-hydroxybenzoyl)morpholin-3-yl]acetic acid
CID 107013727
2-[4-(2-fluoro-4-methylbenzoyl)morpholin-3-yl]acetic acid
CID 56892320
2-[4-(3,5-dibromobenzoyl)morpholin-3-yl]acetic acid
CID 107971589
2-[(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholin-3-yl]acetic acid
CID 124572832

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid (CID 95880607) is 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid is Cn1nc(C(F)(F)F)c2cc(C(=O)N3CCOC[C@@H]3CC(=O)O)sc21.
What is the InChIKey of 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid?
The InChIKey is OEEPKZMIUBGSSW-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14F3N3O4S/c1-19-13-8(11(18-19)14(15,16)17)5-9(25-13)12(23)20-2-3-24-6-7(20)4-10(21)22/h5,7H,2-4,6H2,1H3,(H,21,22)/t7-/m0/s1.
What are the key properties of 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid?
2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid has a molecular weight of 377.34 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazole-5-carbonyl]morpholin-3-yl]acetic acid is sourced from PubChem (CID 95880607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).