4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one

C11H11ClFN3O — CID 79218459

IUPAC4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(F)c2)C(=O)C1CN
InChIInChI=1S/C11H11ClFN3O/c1-6-8(5-14)11(17)16(15-6)7-2-3-9(12)10(13)4-7/h2-4,8H,5,14H2,1H3
InChIKeyNXMJQFMKLCZOQF-UHFFFAOYSA-N
MW255.68 g/mol
LogP1.78
Rot. Bonds2

About 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one

4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one (PubChem CID 79218459) has the molecular formula C11H11ClFN3O and a molecular weight of 255.68 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one
PubChem CID79218459
Molecular FormulaC11H11ClFN3O
Molecular Weight255.68 g/mol
Exact Mass255.06
IUPAC Name4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one
SMILESCC1=NN(c2ccc(Cl)c(F)c2)C(=O)C1CN
InChIInChI=1S/C11H11ClFN3O/c1-6-8(5-14)11(17)16(15-6)7-2-3-9(12)10(13)4-7/h2-4,8H,5,14H2,1H3
InChIKeyNXMJQFMKLCZOQF-UHFFFAOYSA-N
XLogP1.78
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.68
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
The IUPAC name of 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one (CID 79218459) is 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
The canonical SMILES for 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one is CC1=NN(c2ccc(Cl)c(F)c2)C(=O)C1CN.
What is the InChIKey of 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
The InChIKey is NXMJQFMKLCZOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3O/c1-6-8(5-14)11(17)16(15-6)7-2-3-9(12)10(13)4-7/h2-4,8H,5,14H2,1H3.
What are the key properties of 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one?
4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one has a molecular weight of 255.68 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(4-chloro-3-fluorophenyl)-5-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 79218459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).