4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid

C12H11F2N3O2 — CID 19624785

IUPAC4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(NCc2cccc(F)c2F)c(C(=O)O)n1
InChIInChI=1S/C12H11F2N3O2/c1-17-6-9(11(16-17)12(18)19)15-5-7-3-2-4-8(13)10(7)14/h2-4,6,15H,5H2,1H3,(H,18,19)
InChIKeyQZNWOAOMXRCTRE-UHFFFAOYSA-N
MW267.24 g/mol
LogP2.01
Rot. Bonds4

About 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid

4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19624785) has the molecular formula C12H11F2N3O2 and a molecular weight of 267.24 g/mol. Its IUPAC name is 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid
PubChem CID19624785
Molecular FormulaC12H11F2N3O2
Molecular Weight267.24 g/mol
Exact Mass267.08
IUPAC Name4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(NCc2cccc(F)c2F)c(C(=O)O)n1
InChIInChI=1S/C12H11F2N3O2/c1-17-6-9(11(16-17)12(18)19)15-5-7-3-2-4-8(13)10(7)14/h2-4,6,15H,5H2,1H3,(H,18,19)
InChIKeyQZNWOAOMXRCTRE-UHFFFAOYSA-N
XLogP2.01
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.24
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-4-[(2-fluorophenyl)methylamino]pyrazole-3-carboxylic acid
CID 19624811
4-[(5-fluorothiophen-2-yl)methylamino]-1-methylpyrazole-3-carboxylic acid
CID 122165760
1-methyl-4-[[3-(2-methylpropoxy)phenyl]methylamino]pyrazole-3-carboxylic acid
CID 19624801
N-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-2,3-difluoroaniline
CID 112668970
1-methyl-4-[(3-propoxyphenyl)methylamino]pyrazole-3-carboxylic acid
CID 19624792
N-[(2,3-difluorophenyl)methyl]-1-(2-fluoroethyl)-3-methylpyrazol-4-amine
CID 122168273
2-bromo-4-[(1,3-dimethylpyrazol-4-yl)methylamino]-3-fluorobenzoic acid
CID 107540460
N-[(1,3-dimethylpyrazol-4-yl)methyl]-2-fluoro-3-methylaniline
CID 113351725
N-[(2,3-difluorophenyl)methyl]-2,5-dimethylpyrazol-3-amine;hydrochloride
CID 126968043
N-[2-[(2,3-difluorophenyl)methylamino]phenyl]-N-methylacetamide
CID 71978040
3-[(2,3-difluorophenyl)methylamino]-1H-pyrazole-5-carboxylic acid
CID 19624686
4-fluoro-3-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methylamino]benzoic acid
CID 43787612

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid (CID 19624785) is 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid is Cn1cc(NCc2cccc(F)c2F)c(C(=O)O)n1.
What is the InChIKey of 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is QZNWOAOMXRCTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2N3O2/c1-17-6-9(11(16-17)12(18)19)15-5-7-3-2-4-8(13)10(7)14/h2-4,6,15H,5H2,1H3,(H,18,19).
What are the key properties of 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid?
4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 267.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-difluorophenyl)methylamino]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19624785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).