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

C17H16FN3O3 — CID 66858747

IUPAC(E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCOCc1nn(C)c(-n2ccc3cc(F)ccc32)c1/C=C/C(=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)/b6-4+
InChIKeyCRMNDYNPBURFQY-GQCTYLIASA-N
MW329.33 g/mol
LogP2.75
Rot. Bonds5

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

(E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 66858747) has the molecular formula C17H16FN3O3 and a molecular weight of 329.33 g/mol. Its IUPAC name is (E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID66858747
Molecular FormulaC17H16FN3O3
Molecular Weight329.33 g/mol
Exact Mass329.12
IUPAC Name(E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCOCc1nn(C)c(-n2ccc3cc(F)ccc32)c1/C=C/C(=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)/b6-4+
InChIKeyCRMNDYNPBURFQY-GQCTYLIASA-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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Related Compounds

tert-butyl 4-[[(E)-(5-indol-1-yl-1,3-dimethylpyrazol-4-yl)methylideneamino]oxymethyl]benzoate
CID 44399622
3-[5-(5-Fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 66858748
ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
CID 66859033
(2E)-2-[[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66859034
2-[[5-(5,6-Difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]methylidene]butanoic acid
CID 66859036
(E)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859238
3-[5-(5-Fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859240
(E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859273
3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859274
(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859604
3-[5-(6-Fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 66859605
(E)-3-[3-cyclopropyl-5-(5-fluoroindol-1-yl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 66859636

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid (CID 66858747) is (E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid is COCc1nn(C)c(-n2ccc3cc(F)ccc32)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is CRMNDYNPBURFQY-GQCTYLIASA-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)/b6-4+.
What are the key properties of (E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid?
(E)-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 (E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66858747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).