(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

C16H14FN3O2 — CID 66859604

IUPAC(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2ccc3ccc(F)cc32)c1/C=C/C(=O)O
InChIInChI=1S/C16H14FN3O2/c1-10-13(5-6-15(21)22)16(19(2)18-10)20-8-7-11-3-4-12(17)9-14(11)20/h3-9H,1-2H3,(H,21,22)/b6-5+
InChIKeyPWAOGXBHUAYJQV-AATRIKPKSA-N
MW299.31 g/mol
LogP2.91
Rot. Bonds3

About (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 66859604) has the molecular formula C16H14FN3O2 and a molecular weight of 299.31 g/mol. Its IUPAC name is (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
PubChem CID66859604
Molecular FormulaC16H14FN3O2
Molecular Weight299.31 g/mol
Exact Mass299.11
IUPAC Name(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1nn(C)c(-n2ccc3ccc(F)cc32)c1/C=C/C(=O)O
InChIInChI=1S/C16H14FN3O2/c1-10-13(5-6-15(21)22)16(19(2)18-10)20-8-7-11-3-4-12(17)9-14(11)20/h3-9H,1-2H3,(H,21,22)/b6-5+
InChIKeyPWAOGXBHUAYJQV-AATRIKPKSA-N
XLogP2.91
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(1-Methylindol-3-yl)-5-oxo-6,7-dihydropyrazolo[1,5-a]pyrimidin-4-yl]acetic acid
CID 16011662
2-[6-Fluoro-3-[methyl-(1-methylpyrazol-3-yl)amino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67403325
3-{2,5-dimethyl-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]-1H-pyrrol-3-yl}prop-2-enoic acid
CID 2474336
1-(4-Fluorophenyl)-3-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylic acid
CID 44122339
(E)-3-[5-(4-fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid
CID 19900538
1-[6-(6-Fluoroindol-1-yl)pyrazin-2-yl]pyrazole-4-carboxylic acid
CID 25056898
3-[5-(4-Fluorophenyl)-3-propan-2-yl-1-pyridin-2-ylpyrazol-4-yl]prop-2-enoic acid
CID 53674136
(E)-3-[5-(5-fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 66858747
3-[5-(5-Fluoroindol-1-yl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 66858748
(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66858941
3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66858944
(E)-N-(cyclopropylmethylsulfamoyl)-3-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 66859012

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid (CID 66859604) is (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is Cc1nn(C)c(-n2ccc3ccc(F)cc32)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is PWAOGXBHUAYJQV-AATRIKPKSA-N. The full InChI is InChI=1S/C16H14FN3O2/c1-10-13(5-6-15(21)22)16(19(2)18-10)20-8-7-11-3-4-12(17)9-14(11)20/h3-9H,1-2H3,(H,21,22)/b6-5+.
What are the key properties of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 299.31 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66859604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).