4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid

C12H11ClFN3O2 — CID 19624725

IUPAC4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NCc2c(F)cccc2Cl)c1C(=O)O
InChIInChI=1S/C12H11ClFN3O2/c1-17-11(12(18)19)10(6-16-17)15-5-7-8(13)3-2-4-9(7)14/h2-4,6,15H,5H2,1H3,(H,18,19)
InChIKeyTVWKYQXYVVPAQQ-UHFFFAOYSA-N
MW283.69 g/mol
LogP2.52
Rot. Bonds4

About 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid

4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid (PubChem CID 19624725) has the molecular formula C12H11ClFN3O2 and a molecular weight of 283.69 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
PubChem CID19624725
Molecular FormulaC12H11ClFN3O2
Molecular Weight283.69 g/mol
Exact Mass283.05
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
SMILESCn1ncc(NCc2c(F)cccc2Cl)c1C(=O)O
InChIInChI=1S/C12H11ClFN3O2/c1-17-11(12(18)19)10(6-16-17)15-5-7-8(13)3-2-4-9(7)14/h2-4,6,15H,5H2,1H3,(H,18,19)
InChIKeyTVWKYQXYVVPAQQ-UHFFFAOYSA-N
XLogP2.52
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.69
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid
CID 19624713
4-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496264
2-[(2-chloro-6-fluorophenyl)methylamino]-6-fluorophenol
CID 69010950
4-[2-(3-chloro-2-fluorophenyl)ethylsulfamoyl]-1-methylpyrazole-5-carboxylic acid
CID 166369312
N-[(2-chloro-6-fluorophenyl)methyl]-1-methyltetrazol-5-amine
CID 1251687
N-[(2-chloro-6-fluorophenyl)methyl]-1,3,5-trimethylpyrazol-4-amine
CID 28664744
3-[(2-chloro-6-fluorophenyl)methylamino]-N,4-dimethylbenzamide
CID 43432293
methyl 4-[(2-chloro-6-fluorophenyl)methylamino]benzoate
CID 43087990
methyl 2-[(2-chloro-6-fluorophenyl)methylamino]-5-fluorobenzoate
CID 43735543
2-[2-[(2-chloro-6-fluorophenyl)methylamino]phenyl]sulfanylacetamide
CID 43231940
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475845

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid (CID 19624725) is 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid is Cn1ncc(NCc2c(F)cccc2Cl)c1C(=O)O.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid?
The InChIKey is TVWKYQXYVVPAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN3O2/c1-17-11(12(18)19)10(6-16-17)15-5-7-8(13)3-2-4-9(7)14/h2-4,6,15H,5H2,1H3,(H,18,19).
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid?
4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid has a molecular weight of 283.69 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylamino]-1-methylpyrazole-5-carboxylic acid is sourced from PubChem (CID 19624725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).