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

C16H13F2N3O — CID 87689616

IUPAC(E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal
SMILESCc1nn(C)c(-n2ccc3cc(F)c(F)cc32)c1/C=C/C=O
InChIInChI=1S/C16H13F2N3O/c1-10-12(4-3-7-22)16(20(2)19-10)21-6-5-11-8-13(17)14(18)9-15(11)21/h3-9H,1-2H3/b4-3+
InChIKeyGHMGWIFHEUTVNW-ONEGZZNKSA-N
MW301.30 g/mol
LogP3.16
Rot. Bonds3

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

(E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal (PubChem CID 87689616) has the molecular formula C16H13F2N3O and a molecular weight of 301.30 g/mol. Its IUPAC name is (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal
PubChem CID87689616
Molecular FormulaC16H13F2N3O
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name(E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal
SMILESCc1nn(C)c(-n2ccc3cc(F)c(F)cc32)c1/C=C/C=O
InChIInChI=1S/C16H13F2N3O/c1-10-12(4-3-7-22)16(20(2)19-10)21-6-5-11-8-13(17)14(18)9-15(11)21/h3-9H,1-2H3/b4-3+
InChIKeyGHMGWIFHEUTVNW-ONEGZZNKSA-N
XLogP3.16
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 53.16
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
The IUPAC name of (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal (CID 87689616) is (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
The canonical SMILES for (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal is Cc1nn(C)c(-n2ccc3cc(F)c(F)cc32)c1/C=C/C=O.
What is the InChIKey of (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
The InChIKey is GHMGWIFHEUTVNW-ONEGZZNKSA-N. The full InChI is InChI=1S/C16H13F2N3O/c1-10-12(4-3-7-22)16(20(2)19-10)21-6-5-11-8-13(17)14(18)9-15(11)21/h3-9H,1-2H3/b4-3+.
What are the key properties of (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal?
(E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal has a molecular weight of 301.30 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enal is sourced from PubChem (CID 87689616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).