1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid

C11H16F3N3O2 — CID 116631445

IUPAC1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCCCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-17-9(8(6-16-17)10(18)19)7-15-5-3-2-4-11(12,13)14/h6,15H,2-5,7H2,1H3,(H,18,19)
InChIKeyVYOBTYQRQFUNAW-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.94
Rot. Bonds7

About 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid

1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid (PubChem CID 116631445) has the molecular formula C11H16F3N3O2 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
PubChem CID116631445
Molecular FormulaC11H16F3N3O2
Molecular Weight279.26 g/mol
Exact Mass279.12
IUPAC Name1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1CNCCCCC(F)(F)F
InChIInChI=1S/C11H16F3N3O2/c1-17-9(8(6-16-17)10(18)19)7-15-5-3-2-4-11(12,13)14/h6,15H,2-5,7H2,1H3,(H,18,19)
InChIKeyVYOBTYQRQFUNAW-UHFFFAOYSA-N
XLogP1.94
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylate
CID 116631444
1-methyl-5-[(3-propoxypropylamino)methyl]pyrazole-4-carboxylic acid
CID 116631470
1-methyl-5-[(3-morpholin-4-ylpropylamino)methyl]pyrazole-4-carboxylic acid
CID 116630761
5-[(2-cyclohexylethylamino)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116630859
1-methyl-5-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631405
1-methyl-5-[(2-pyridin-4-ylethylamino)methyl]pyrazole-4-carboxylic acid
CID 116630850
5-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631019
1-methyl-5-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]pyrazole-4-carboxylic acid
CID 116631403
5-[[(2-hydroxy-3-methylbutyl)amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 116631627
1-methyl-5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]pyrazole-4-carboxylic acid
CID 116630821
5-methyl-1-(4,4,4-trifluorobutyl)pyrazole-4-carboxylic acid
CID 115514373
5-[[[4-(hydroxymethyl)phenyl]methylamino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 107230995

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid (CID 116631445) is 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1CNCCCCC(F)(F)F.
What is the InChIKey of 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid?
The InChIKey is VYOBTYQRQFUNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3N3O2/c1-17-9(8(6-16-17)10(18)19)7-15-5-3-2-4-11(12,13)14/h6,15H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid?
1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid has a molecular weight of 279.26 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(5,5,5-trifluoropentylamino)methyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 116631445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).