(2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine

C20H23FN4 — CID 134594421

IUPAC(2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine
SMILESC=C/C(=C1/N=CC=CN1C)c1cn(CC)nc1C1=C(F)C(C)CC=C1
InChIInChI=1S/C20H23FN4/c1-5-15(20-22-11-8-12-24(20)4)17-13-25(6-2)23-19(17)16-10-7-9-14(3)18(16)21/h5,7-8,10-14H,1,6,9H2,2-4H3/b20-15+
InChIKeyPIGLDRDICFYSIQ-HMMYKYKNSA-N
MW338.43 g/mol
LogP4.56
Rot. Bonds4

About (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine

(2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine (PubChem CID 134594421) has the molecular formula C20H23FN4 and a molecular weight of 338.43 g/mol. Its IUPAC name is (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine.

Molecular Properties

Compound Name(2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine
PubChem CID134594421
Molecular FormulaC20H23FN4
Molecular Weight338.43 g/mol
Exact Mass338.19
IUPAC Name(2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine
SMILESC=C/C(=C1/N=CC=CN1C)c1cn(CC)nc1C1=C(F)C(C)CC=C1
InChIInChI=1S/C20H23FN4/c1-5-15(20-22-11-8-12-24(20)4)17-13-25(6-2)23-19(17)16-10-7-9-14(3)18(16)21/h5,7-8,10-14H,1,6,9H2,2-4H3/b20-15+
InChIKeyPIGLDRDICFYSIQ-HMMYKYKNSA-N
XLogP4.56
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine?
The IUPAC name of (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine (CID 134594421) is (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine.
What is the SMILES notation for (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine?
The canonical SMILES for (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine is C=C/C(=C1/N=CC=CN1C)c1cn(CC)nc1C1=C(F)C(C)CC=C1.
What is the InChIKey of (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine?
The InChIKey is PIGLDRDICFYSIQ-HMMYKYKNSA-N. The full InChI is InChI=1S/C20H23FN4/c1-5-15(20-22-11-8-12-24(20)4)17-13-25(6-2)23-19(17)16-10-7-9-14(3)18(16)21/h5,7-8,10-14H,1,6,9H2,2-4H3/b20-15+.
What are the key properties of (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine?
(2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine has a molecular weight of 338.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[1-[1-ethyl-3-(2-fluoro-3-methylcyclohexa-1,5-dien-1-yl)pyrazol-4-yl]prop-2-enylidene]-1-methylpyrimidine is sourced from PubChem (CID 134594421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).