1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid

C13H14FN3O2 — CID 19624811

IUPAC1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid
SMILESCCn1cc(NCc2ccccc2F)c(C(=O)O)n1
InChIInChI=1S/C13H14FN3O2/c1-2-17-8-11(12(16-17)13(18)19)15-7-9-5-3-4-6-10(9)14/h3-6,8,15H,2,7H2,1H3,(H,18,19)
InChIKeyUDEVIVQOOSDDJR-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.35
Rot. Bonds5

About 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid

1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid (PubChem CID 19624811) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid
PubChem CID19624811
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid
SMILESCCn1cc(NCc2ccccc2F)c(C(=O)O)n1
InChIInChI=1S/C13H14FN3O2/c1-2-17-8-11(12(16-17)13(18)19)15-7-9-5-3-4-6-10(9)14/h3-6,8,15H,2,7H2,1H3,(H,18,19)
InChIKeyUDEVIVQOOSDDJR-UHFFFAOYSA-N
XLogP2.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid
CID 19624785
2-[[(1-ethyl-3-methylpyrazol-4-yl)amino]methyl]benzoic acid;hydrochloride
CID 126966296
1-(1-ethyl-3-methylpyrazol-4-yl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 19625235
(4-ethylpiperazin-1-yl)-[2-[(2-fluorophenyl)methylamino]pyrimidin-5-yl]methanone
CID 109254005
2-[(2-fluorophenyl)methylamino]-N,N-dimethylbenzamide
CID 43432309
N-[(2-fluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 43693889
N-[3-[(2-fluorophenyl)methylamino]-2-methylphenyl]propanamide
CID 43426599
carbonic acid;1-ethyl-2-fluorobenzene
CID 174964119
1-N-[(2-fluorophenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726653
4-chloro-1-ethyl-N-(2-ethylphenyl)pyrazole-3-carboxamide
CID 35522358
(4-ethylpiperazin-1-yl)-[6-[(2-fluorophenyl)methylamino]-2-methylpyrimidin-4-yl]methanone
CID 109367307
3-[(2-ethylphenyl)methylamino]-4-fluorobenzoic acid
CID 62391430

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid?
The IUPAC name of 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid (CID 19624811) is 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid is CCn1cc(NCc2ccccc2F)c(C(=O)O)n1.
What is the InChIKey of 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid?
The InChIKey is UDEVIVQOOSDDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-2-17-8-11(12(16-17)13(18)19)15-7-9-5-3-4-6-10(9)14/h3-6,8,15H,2,7H2,1H3,(H,18,19).
What are the key properties of 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid?
1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid is sourced from PubChem (CID 19624811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).