4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one

C14H17ClFN3O2 — CID 79129275

IUPAC4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one
SMILESCCCn1c(COC)c(N)c(=O)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H17ClFN3O2/c1-3-6-18-12(8-21-2)13(17)14(20)19(18)9-4-5-10(15)11(16)7-9/h4-5,7H,3,6,8,17H2,1-2H3
InChIKeyKZVNHYWXZDDADZ-UHFFFAOYSA-N
MW313.76 g/mol
LogP2.57
Rot. Bonds5

About 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one

4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one (PubChem CID 79129275) has the molecular formula C14H17ClFN3O2 and a molecular weight of 313.76 g/mol. Its IUPAC name is 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one.

Molecular Properties

Compound Name4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one
PubChem CID79129275
Molecular FormulaC14H17ClFN3O2
Molecular Weight313.76 g/mol
Exact Mass313.10
IUPAC Name4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one
SMILESCCCn1c(COC)c(N)c(=O)n1-c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H17ClFN3O2/c1-3-6-18-12(8-21-2)13(17)14(20)19(18)9-4-5-10(15)11(16)7-9/h4-5,7H,3,6,8,17H2,1-2H3
InChIKeyKZVNHYWXZDDADZ-UHFFFAOYSA-N
XLogP2.57
TPSA62.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one?
The IUPAC name of 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one (CID 79129275) is 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one.
What is the SMILES notation for 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one?
The canonical SMILES for 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one is CCCn1c(COC)c(N)c(=O)n1-c1ccc(Cl)c(F)c1.
What is the InChIKey of 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one?
The InChIKey is KZVNHYWXZDDADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFN3O2/c1-3-6-18-12(8-21-2)13(17)14(20)19(18)9-4-5-10(15)11(16)7-9/h4-5,7H,3,6,8,17H2,1-2H3.
What are the key properties of 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one?
4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one has a molecular weight of 313.76 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4-chloro-3-fluorophenyl)-5-(methoxymethyl)-1-propylpyrazol-3-one is sourced from PubChem (CID 79129275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).