3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid

C17H16FN3O3 — CID 66858748

IUPAC3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCOCc1nn(C)c(-n2ccc3cc(F)ccc32)c1C=CC(=O)O
InChIInChI=1S/C17H16FN3O3/c1-20-17(13(4-6-16(22)23)14(19-20)10-24-2)21-8-7-11-9-12(18)3-5-15(11)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyCRMNDYNPBURFQY-UHFFFAOYSA-N
MW329.33 g/mol
LogP2.75
Rot. Bonds5

About 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid

3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 66858748) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID66858748
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCOCc1nn(C)c(-n2ccc3cc(F)ccc32)c1C=CC(=O)O
InChIInChI=1S/C17H16FN3O3/c1-20-17(13(4-6-16(22)23)14(19-20)10-24-2)21-8-7-11-9-12(18)3-5-15(11)21/h3-9H,10H2,1-2H3,(H,22,23)
InChIKeyCRMNDYNPBURFQY-UHFFFAOYSA-N
XLogP2.75
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid (CID 66858748) is 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid is COCc1nn(C)c(-n2ccc3cc(F)ccc32)c1C=CC(=O)O.
What is the InChIKey of 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is CRMNDYNPBURFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3/c1-20-17(13(4-6-16(22)23)14(19-20)10-24-2)21-8-7-11-9-12(18)3-5-15(11)21/h3-9H,10H2,1-2H3,(H,22,23).
What are the key properties of 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 329.33 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66858748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).