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

C18H17F2N3O2 — CID 66859033

IUPACethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)c(F)cc21
InChIInChI=1S/C18H17F2N3O2/c1-4-25-17(24)6-5-13-11(2)21-22(3)18(13)23-8-7-12-9-14(19)15(20)10-16(12)23/h5-10H,4H2,1-3H3/b6-5+
InChIKeyTYXRZOHNXWKXCP-AATRIKPKSA-N
MW345.35 g/mol
LogP3.53
Rot. Bonds4

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

ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 66859033) has the molecular formula C18H17F2N3O2 and a molecular weight of 345.35 g/mol. Its IUPAC name is ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID66859033
Molecular FormulaC18H17F2N3O2
Molecular Weight345.35 g/mol
Exact Mass345.13
IUPAC Nameethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)c(F)cc21
InChIInChI=1S/C18H17F2N3O2/c1-4-25-17(24)6-5-13-11(2)21-22(3)18(13)23-8-7-12-9-14(19)15(20)10-16(12)23/h5-10H,4H2,1-3H3/b6-5+
InChIKeyTYXRZOHNXWKXCP-AATRIKPKSA-N
XLogP3.53
TPSA49.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
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 ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate (CID 66859033) is ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(F)c(F)cc21.
What is the InChIKey of ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is TYXRZOHNXWKXCP-AATRIKPKSA-N. The full InChI is InChI=1S/C18H17F2N3O2/c1-4-25-17(24)6-5-13-11(2)21-22(3)18(13)23-8-7-12-9-14(19)15(20)10-16(12)23/h5-10H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate?
ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 345.35 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[5-(5,6-difluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 66859033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).