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

C16H14FN3O — CID 87689785

IUPAC(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal
SMILESCc1nn(C)c(-n2ccc3ccc(F)cc32)c1/C=C/C=O
InChIInChI=1S/C16H14FN3O/c1-11-14(4-3-9-21)16(19(2)18-11)20-8-7-12-5-6-13(17)10-15(12)20/h3-10H,1-2H3/b4-3+
InChIKeyAHVUBWSCMXOQOE-ONEGZZNKSA-N
MW283.31 g/mol
LogP3.02
Rot. Bonds3

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

(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal (PubChem CID 87689785) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal
PubChem CID87689785
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal
SMILESCc1nn(C)c(-n2ccc3ccc(F)cc32)c1/C=C/C=O
InChIInChI=1S/C16H14FN3O/c1-11-14(4-3-9-21)16(19(2)18-11)20-8-7-12-5-6-13(17)10-15(12)20/h3-10H,1-2H3/b4-3+
InChIKeyAHVUBWSCMXOQOE-ONEGZZNKSA-N
XLogP3.02
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-1-(1-(6-(1-methyl-1H-pyrazol-4-yl)pyridazin-3-yl)piperidin-4-yl)-1H-indole
CID 71585295
2-[1-[6-[4-(6-Fluoroindol-1-yl)piperidin-1-yl]pyridazin-3-yl]pyrazol-4-yl]ethanol
CID 71585396
2-(2-nitrophenoxy)-N''''-[(4-oxidanylidenecyclohexa-2,5-dien-1-ylidene)methyl]ethanehydrazide
CID 71585494
2-[4-[6-[4-(6-Fluoroindol-1-yl)piperidin-1-yl]pyridazin-3-yl]pyrazol-1-yl]ethanol
CID 71585495
[4-[6-[4-(6-Fluoroindol-1-yl)piperidin-1-yl]pyridazin-3-yl]pyrazol-1-yl]methanol
CID 121224988
4-Fluoro-1-[1-[6-(1-methylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]indole
CID 121224996
N,N-diethyl-5-[1-[(1-ethylpyrazol-3-yl)methyl]indol-2-yl]pyridin-2-amine
CID 166629140
US11247989, Example 109
CID 132186456
N-(4-fluoro-1-methylindazol-3-yl)-3-(3-methylindol-1-yl)propanamide
CID 2810128
2,3-Dihydroindol-1-yl-[1-(3-fluorophenyl)-5-pyrrol-1-ylpyrazol-4-yl]methanone
CID 20936882
2-Fluoro-6-(indazol-2-yl)pyridine-form 1
CID 121009892
5-Ethyl-1-methyl-2-pyrazol-1-ylindole
CID 134959517

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal (CID 87689785) is (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal is Cc1nn(C)c(-n2ccc3ccc(F)cc32)c1/C=C/C=O.
What is the InChIKey of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
The InChIKey is AHVUBWSCMXOQOE-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-11-14(4-3-9-21)16(19(2)18-11)20-8-7-12-5-6-13(17)10-15(12)20/h3-10H,1-2H3/b4-3+.
What are the key properties of (E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
(E)-3-[5-(6-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal has a molecular weight of 283.31 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 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-enal is sourced from PubChem (CID 87689785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).