3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

C13H14F3N5O4 — CID 19470410

IUPAC3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N5O4/c14-13(15,16)7-25-8-21-6-9(5-17-21)18-12(24)10-1-3-20(19-10)4-2-11(22)23/h1,3,5-6H,2,4,7-8H2,(H,18,24)(H,22,23)
InChIKeyFZNXWCJISTWSAX-UHFFFAOYSA-N
MW361.28 g/mol
LogP1.34
Rot. Bonds8

About 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid

3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19470410) has the molecular formula C13H14F3N5O4 and a molecular weight of 361.28 g/mol. Its IUPAC name is 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19470410
Molecular FormulaC13H14F3N5O4
Molecular Weight361.28 g/mol
Exact Mass361.10
IUPAC Name3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
SMILESO=C(O)CCn1ccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)n1
InChIInChI=1S/C13H14F3N5O4/c14-13(15,16)7-25-8-21-6-9(5-17-21)18-12(24)10-1-3-20(19-10)4-2-11(22)23/h1,3,5-6H,2,4,7-8H2,(H,18,24)(H,22,23)
InChIKeyFZNXWCJISTWSAX-UHFFFAOYSA-N
XLogP1.34
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-oxo-2-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]amino]ethyl]pyrazole-3-carboxylic acid
CID 19502323
3-[3-[(1-benzylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506527
4-chloro-1,3-dimethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19477131
1-[3-[[1-(ethoxymethyl)pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19470809
2-iodo-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340670
4-chloro-1,5-dimethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19266948
3-[3-[[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506538
3-[3-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506642
2,2,2-trifluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19340779
N-[1-(ethoxymethyl)pyrazol-4-yl]-1-methylpyrazole-3-carboxamide
CID 19262670
4-chloro-1-ethyl-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]pyrazole-5-carboxamide
CID 19477423
3-fluoro-N-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]benzamide
CID 19340739

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid (CID 19470410) is 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is O=C(O)CCn1ccc(C(=O)Nc2cnn(COCC(F)(F)F)c2)n1.
What is the InChIKey of 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is FZNXWCJISTWSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O4/c14-13(15,16)7-25-8-21-6-9(5-17-21)18-12(24)10-1-3-20(19-10)4-2-11(22)23/h1,3,5-6H,2,4,7-8H2,(H,18,24)(H,22,23).
What are the key properties of 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid?
3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 361.28 g/mol, XLogP of 1.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19470410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).