5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid

C13H13ClFN3O3 — CID 157022637

IUPAC5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid
SMILESCOCc1nn(-c2cc(C(=O)O)c(C)cc2F)c(N)c1Cl
InChIInChI=1S/C13H13ClFN3O3/c1-6-3-8(15)10(4-7(6)13(19)20)18-12(16)11(14)9(17-18)5-21-2/h3-4H,5,16H2,1-2H3,(H,19,20)
InChIKeyYQNAXZAUCKLXHZ-UHFFFAOYSA-N
MW313.72 g/mol
LogP2.40
Rot. Bonds4

About 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid

5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid (PubChem CID 157022637) has the molecular formula C13H13ClFN3O3 and a molecular weight of 313.72 g/mol. Its IUPAC name is 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid
PubChem CID157022637
Molecular FormulaC13H13ClFN3O3
Molecular Weight313.72 g/mol
Exact Mass313.06
IUPAC Name5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid
SMILESCOCc1nn(-c2cc(C(=O)O)c(C)cc2F)c(N)c1Cl
InChIInChI=1S/C13H13ClFN3O3/c1-6-3-8(15)10(4-7(6)13(19)20)18-12(16)11(14)9(17-18)5-21-2/h3-4H,5,16H2,1-2H3,(H,19,20)
InChIKeyYQNAXZAUCKLXHZ-UHFFFAOYSA-N
XLogP2.40
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.72
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid?
The IUPAC name of 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid (CID 157022637) is 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid?
The canonical SMILES for 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid is COCc1nn(-c2cc(C(=O)O)c(C)cc2F)c(N)c1Cl.
What is the InChIKey of 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid?
The InChIKey is YQNAXZAUCKLXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O3/c1-6-3-8(15)10(4-7(6)13(19)20)18-12(16)11(14)9(17-18)5-21-2/h3-4H,5,16H2,1-2H3,(H,19,20).
What are the key properties of 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid?
5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid has a molecular weight of 313.72 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-amino-4-chloro-3-(methoxymethyl)pyrazol-1-yl]-4-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 157022637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).